3D Mol Similar

3-BROMO-4-METHYLPHENOL

: Iupac Name：3-bromo-4-methylphenol; CAS No.: 60710-39-6; Molecular Weight：187.03; Modify Date.: 2023-11-06 06:36; Introduction:
3-BROMO-4-METHYLPHENOL, with the chemical formula C7H7BrO and CAS registry number 60710-39-6, is a compound known for its applications in various chemical processes. This white crystalline solid, also referred to as 3-Bromo-4-methylphenol, is characterized by its bromine and methyl functional groups. It is commonly used as an intermediate in the synthesis of pharmaceuticals and agrochemicals, offering a versatile platform for the introduction of bromine and methyl moieties into different molecules. 3-BROMO-4-METHYLPHENOL has a molecular weight of 187.04 g/mol and a melting point of 68-71°C. It is important to handle this compound with caution, as it may cause skin and eye irritation. Further research and experimentation are ongoing to explore the potential applications and properties of 3-BROMO-4-METHYLPHENOL.
View more+

Request For Quotation

1. Names and Identifiers

: 1.1 Name; 3-BROMO-4-METHYLPHENOL; 1.2 Synonyms; 2-Bromo-4-hydroxytoluene 2-Bromo-4-hydroxytoluene, 3-Bromo-p-cresol 3-Bromo-p-cresol MFCD08273793 Phenol, 3-bromo-4-methyl- Phenol,3-bromo-4-methyl-

1.3 CAS No.: 60710-39-6

1.4 CID: 10307913

1.5 Molecular Formula: C7H7BrO (isomer)

1.6 Inchi: InChI=1S/C7H7BrO/c1-5-2-3-6(9)4-7(5)8/h2-4,9H,1H3

1.7 InChIkey: GMZKNRDHSHYMHG-UHFFFAOYSA-N

1.8 Canonical Smiles: CC1=CC=C(O)C=C1Br

1.9 Isomers Smiles: CC1=C(C=C(C=C1)O)Br

2. Properties

2.1 Density: 1.554±0.06 g/cm3 (20 oC 760 Torr)

2.1 Melting point: 54-57°C

2.1 Boiling point: 244.6±20.0℃ (760 Torr)

2.1 Refractive index: 1.59

2.1 Flash Point: 101.7±21.8℃

2.1 Precise Quality: 185.96800

2.1 PSA: 20.23000

2.1 logP: 2.46310

2.1 Solubility: 微溶 (1.6 g/L) (25 oC),

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: off-white crystalline 3-BROMO-4-METHYLPHENOLSupplier

2.4 Color/Form: Light Yellow to Yellow

2.5 pKa: 9.30±0.18(Predicted)

2.6 Water Solubility: Chloroform (Slightly), Ethyl Acetate (Slightly)

2.7 StorageTemp: Inert atmosphere,Room Temperature

3. Safety and Handling

3.1 Hazard Declaration: H302

3.1 Caution Statement: P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501

4. 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

View all

5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

6. Synthesis Route

60710-39-6Total: 15 Synthesis Route

106-44-5 137 Suppliers

60710-39-6 35 Suppliers

Literatures:
Jacquesy, Jean-Claude; Jouannetaud, Marie-Paule; Makani, Siki Journal of the Chemical Society, Chemical Communications, 1980 , # 3 p. 110 - 111
Yield: ~87%

106-44-5 137 Suppliers

6627-55-0 84 Suppliers

60710-39-6 35 Suppliers

Literatures:
Brittain, Judith M.; Mare, Peter B. D. de la; Newman, Paul A. Tetrahedron Letters, 1980 , vol. 21, p. 4111 - 4112
Yield: ~90%

106-44-5 137 Suppliers

6627-55-0 84 Suppliers

2432-14-6 33 Suppliers

60710-39-6 35 Suppliers

344249-21-4

Literatures:
Canadian Journal of Chemistry, , vol. 61, p. 1045 - 1052
Yield: ~1%

View all

7. Precursor and Product

precursor:

7745-91-7

106-44-5

36776-51-9

106-41-2

2432-14-6

7446-70-0

39953-10-1

7745-93-9

108-86-1

6627-55-0

product :

36942-56-0

164513-48-8

106-44-5

3168-59-0

74317-85-4

6627-55-0

8. Other Information

8.0 Usage: It is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff.

8.1 Chemical Properties: off-white crystalline

8.2 Uses: 3-Bromo-4-methylphenol is a component of the marine alga polysophornia Sphaerocarpa. It is also a useful raw material for organic synthesis and pharmaceuticals.

9. Computational chemical data

Molecular Weight: 187.03g/mol
Molecular Formula: C₇H₇BrO
Compound Is Canonicalized: True
XLogP3-AA: 2.6
Exact Mass: 185.96803
Monoisotopic Mass: 185.96803
Complexity: 94.9
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 20.2
Heavy Atom Count: 9
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: AAADcYBgIAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgBACAABrASAmAAyBoAAAgCAAiBCAAACAAAgIAQIiAAGCKgIJiKCERKAcAAkwBEImheAwAAOIAAAAIAAgABAAAABAAEAAAAAAAAAAA==

10. Recommended Suppliers

Global32SuppliersView all >>

Baoji Guokang Healthchem co.,ltd Diamond member

1YR

Products:API',s intermediates,fine chemicals and plant extracts.
Tel:86-917-3909592
Email:gksales1@gk-bio.com

3-BROMO-4-METHYLPHENOL

Purity:99%Packing: 200kg/bag FOB
Price: 0 USD/kg
Time: 2024/11/15

Inquire

Dayang Chem (Hangzhou) Co., Ltd. Diamond member

13YRS

Products:Chemical products
Tel:86-571-88938639
Email:sales-gc@dycnchem.com

3-Bromo-4-methylphenol

Purity:99%Packing: 200kg/bag FOB
Price: 1 USD/kilogram
Time: 2024/06/17

Inquire

Shanghai Forever Synthesis Co.,Ltd. Audited Suppliers

Products:Shanghai Forever Synthesis Co.,Ltd. is a professional chemical supplier for API, intermediates, fine chemicals, and customized synthesis.
Tel:86-21-61124658

3-BROMO-4-METHYLPHENOL