3D Mol Similar

RESORCINOL MONOBENZOATE

: Iupac Name：(3-hydroxyphenyl) benzoate; CAS No.: 136-36-7; Molecular Weight：214.22; Modify Date.: 2022-11-08 20:05; Introduction: Noncoloring UV inhibitor for various plastics,color stabilizer in cosmetic compositions. View more+

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1. Names and Identifiers

: 1.1 Name; RESORCINOL MONOBENZOATE; 1.2 Synonyms; (3-Hydroxyphenyl) Benzoate 1,3-Benzenediol,monobenzoate 3-Hydroxyphenyl Benzoate Benzoic Acid 3-Hydroxyphenyl Ester Benzoic Acid 3-Hydroxyphenyl Ester Resorcinol Monobenzoate Benzoic acid resorcinol ester Benzoic acid, m-hydroxyphenyl ester benzoicacid,m-hydroxyphenylester Eastman Inhibitor RMB EINECS 205-241-7 MFCD00020118 WLN: QR COVR; View all

1.3 CAS No.: 136-36-7

1.4 CID: 8690

1.5 EINECS(EC#): 205-241-7

1.6 Molecular Formula: C13H10O3 (isomer)

1.7 Inchi: InChI=1S/C13H10O3/c14-11-7-4-8-12(9-11)16-13(15)10-5-2-1-3-6-10/h1-9,14H

1.8 InChIkey: GDESWOTWNNGOMW-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC=C(C=C1)C(=O)OC2=CC=CC(=C2)O

1.10 Isomers Smiles: C1=CC=C(C=C1)C(=O)OC2=CC=CC(=C2)O

2. Properties

2.1 Density: 1.25

2.1 Melting point: 133-135 °C(lit.)

2.1 Boiling point: 379.5°Cat760mmHg

2.1 Refractive index: 1.615

2.1 Flash Point: 166.2°C

2.1 Precise Quality: 214.06300

2.1 PSA: 46.53000

2.1 logP: 2.61140

2.1 Appearance: White to Yellow to Orange powder to crystal

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: white fine crystalline powder

2.4 pKa: 9.12±0.10(Predicted)

3. Use and Manufacturing

3.1 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 39 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H302 (97.44%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H317 (28.21%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H319 (74.36%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (69.23%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P270, P271, P272, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P333+P313, P337+P313, P362, P363, P403+P233, P405, and P501; View all

3.2 Usage: Noncoloring UV inhibitor for various plastics,color stabilizer in cosmetic compositions.

4. Safety and Handling

4.1 Hazard Codes: Xn

4.1 Risk Statements: 22-36/37/38

4.1 Safety Statements: Poison by intraperitoneal route. Moderately toxic by ingestion. A skin and eye irritant. When heated to decomposition it emits acrid smoke and fumes. See also ESTERS.

4.1 WGK Germany: 3

4.1 RTECS: VH2800000

4.1 Report: Reported in EPA TSCA Inventory.

4.2 Safety: Safety Information of 3-Hydroxyphenyl benzoate (136-36-7):
Hazard Codes: Xn
Risk Statements: 22-36/37/38
22: Harmful if swallowed
36/37/38: Irritating to eyes, respiratory system and skin
Safety Statements: 26-36
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36: Wear suitable protective clothing
WGK Germany: 3
RTECS: VH2800000
Poison by intraperitoneal route. Moderately toxic by ingestion. A skin and eye irritant. When heated to decomposition it emits acrid smoke and fumes. See also ESTERS.

4.3 Specification: 3-Hydroxyphenyl benzoate (136-36-7) is white crystalline powder, known as Resorcinol monobenzoate ; 4-09-00-00372 (Beilstein Handbook Reference) ; Benzoic acid, m-hydroxyphenyl ester ; Eastman Inhibitor RMB ; NSC 4807 ; Resorcinol monobenzoate ; 1,3-Benzenediol, 1-benzoate ; 1,3-Benzenediol, monobenzoate ; Resorcinol, monobenzoate . It is incompatible with strong oxidizing agents. When heated to decomposition, it yields Carbon monoxide, Carbon dioxide .

4.4 Toxicity

1.	eye-rbt 5% MILD	JAPMA8 Journal of the American Pharmaceutical Association, Scientific Edition. 46 (1957),185.
2.	skn-gpg 500 mg MOD	KODAK* Kodak Company Reports. (343 State St., Rochester, NY 14650) #906511 .
3.	orl-rat LD50:1600 mg/kg	KODAK* Kodak Company Reports. (343 State St., Rochester, NY 14650) #906511 .
4.	ipr-rat LD50:400 mg/kg	14CYAT Industrial Hygiene and Toxicology 2 (1963),1897.
5.	ipr-mus LD50:710 mg/kg	JAPMA8 Journal of the American Pharmaceutical Association, Scientific Edition. 46 (1957),185.

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in DMSO-d6

1H NMR : 400 MHz in DMSO-d6

IR : KBr disc

IR : nujol mull

Raman : 4880 A,200 M,powder

Mass

7. Synthesis Route

136-36-7Total: 11 Synthesis Route

94-01-9 22 Suppliers

136-36-7 20 Suppliers

Literatures:
Synthetic Communications, , vol. 29, # 10 p. 1671 - 1677
Yield: ~83%

50-00-0 58 Suppliers

136-36-7 20 Suppliers

Literatures:
Bulletin de la Societe Chimique de France, , vol. <4> 51, p. 963,964
Yield: ~%

98-88-4 251 Suppliers

136-36-7 20 Suppliers

Literatures:
Justus Liebigs Annalen der Chemie, , vol. 301, p. 104
Yield: ~%

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8. Other Information

8.0 Chemical Properties: white fine crystalline powder

8.1 Uses: Noncoloring UV inhibitor for various plastics, color stabilizer in cosmetic compositions.

8.2 Uses: Resorcinol monobenzoate is used as an ultraviolet stabilizer in certain types of plastic films.

8.3 Uses: Resorcinol monobenzoate is used as UV-light absorber added mainly to outdoor plastics; additive in spectacle frames.

8.4 Synthesis Reference(s): The Journal of Organic Chemistry, 41, p. 3419, 1976 DOI: 10.1021/jo00883a020

9. Computational chemical data

Molecular Weight: 214.22g/mol
Molecular Formula: C₁₃H₁₀O₃
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 214.062994177
Monoisotopic Mass: 214.062994177
Complexity: 233
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 46.5
Heavy Atom Count: 16
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAwDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJzKGNRqCeyClwBUIuYeI6CyOAAAACAAAAAAAAAAQAAAAAAAAAAAAAA==