3D Mol Similar

N-Methylbenzene-1,2-diamine

: Iupac Name：2-N-methylbenzene-1,2-diamine; CAS No.: 4760-34-3; Molecular Weight：122.171; Modify Date.: 2022-11-08 19:38; Introduction:
N-Methylbenzene-1,2-diamine, with the chemical formula C7H10N2 and CAS registry number 4760-34-3, is a compound known for its applications in various chemical processes. This colorless to pale yellow liquid, also referred to as N-Methyl-o-phenylenediamine, is characterized by its methyl and amino functional groups. It is commonly used as a reagent in organic synthesis, offering a versatile platform for the introduction of methyl and amino moieties into different molecules. N-Methylbenzene-1,2-diamine has been found to have potential applications in the pharmaceutical and dye industries due to its ability to form complex structures and exhibit biological activity. It is important to handle this compound with care as it may be harmful if swallowed, inhaled, or comes into contact with the skin. Further research and experimentation are ongoing to explore the full potential of N-Methylbenzene-1,2-diamine in various fields.
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1. Names and Identifiers

: 1.1 Name; N-Methylbenzene-1,2-diamine; 1.2 Synonyms; (2-aminophenyl)-methyl-amine 1,2-Benzenediamine, N1-methyl- 1,2-Benzenediamine, N-methyl- 1-N-Methylbenzene-1,2-diamine 2-(methylamino)aniline 2-amino-n-methylaniline 2-N-Methylbenzene-1,2-diamine N1-Methyl-1,2-benzenediamine N-1-methyl-1,2-benzenediamine.hcl N-Methyl-1,2-benzenediamine N-Methyl-1,2-diaminobenzene N-Methyl-1,2-phenylenediamine N-METHYL-1,2-PHENYLENEDIAMINE / N-METHYL-O-PHENYLENEDIAMINE n-methyl-2-benzenediamine N-methylbenzene-1,2-diamine N-Methyl-o-diaminobenzene n-methyl-o-phenylenediamin N-Methyl-o-phenylenediamine o-Phenylenediamine, N-methyl-; View all

1.3 CAS No.: 4760-34-3

1.4 CID: 78498

1.5 EINECS(EC#): 225-297-6

1.6 Molecular Formula: C7H10N2 (isomer)

1.7 Inchi: InChI=1S/C7H10N2/c1-9-7-5-3-2-4-6(7)8/h2-5,9H,8H2,1H3

1.8 InChIkey: RPKCLSMBVQLWIN-UHFFFAOYSA-N

1.9 Canonical Smiles: CNC1=CC=CC=C1N

1.10 Isomers Smiles: CNC1=CC=CC=C1N

2. Properties

2.1 Density: 1.075

2.1 Melting point: 22 oC

2.1 Boiling point: 123-124 oC (10 mmHg)

2.1 Refractive index: 1.612

2.1 Flash Point: >110 oC

2.1 Precise Quality: 122.08400

2.1 PSA: 38.05000

2.1 logP: 1.96470

2.1 Appearance: YELLOW TO RED TO VERY DARK BROWN LIQUID

2.2 Color/Form: Clear yellow to red to dark brown

2.3 pKa: 6.17±0.10(Predicted)

3. Use and Manufacturing

3.1 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 23 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

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, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, and P501; View all

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: R20/21/22;R36/37/38

4.1 Safety Statements: 26-36

4.1 WGK Germany: 3

4.1 RTECS: ST2770000

4.1 Report: Reported in EPA TSCA Inventory.

4.2 Safety

Mutation data reported. When heated to decomposition it emits toxic fumes of NO_x. See also AMINES.

Hazard Codes:Xn,Xi
Risk Statements
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed .
R36/38:Irritating to eyes and skin .
R36/37/38:Irritating to eyes, respiratory system and skin .
Safety Statements
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing .
WGK Germany:3
RTECS:ST2770000

4.3 Toxicity

mma-sat 2500 µg/plate

FCTOD7 Food and Chemical Toxicology. 23 (1985),695.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H312 Harmful in contact with skin H315 Causes skin irritation H319 Causes serious eye irritation H332 Harmful if inhaled
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/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P332+P313 If skin irritation occurs: Get medical advice/attention. 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.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. Synthesis Route

4760-34-3Total: 3 Synthesis Route

58876-61-2

1076-59-1 16 Suppliers

4760-34-3 65 Suppliers

Literatures:
Bulletin de la Societe Chimique de France, , # 5 p. 890 - 892
Yield: ~38%

95-54-5 177 Suppliers

616-38-6 256 Suppliers

615-16-7 147 Suppliers

3097-21-0 10 Suppliers

4760-34-3 65 Suppliers

Literatures:
Fu, Yue; Baba, Toshihide; Ono, Yoshio Journal of Catalysis, 2001 , vol. 197, # 1 p. 91 - 97
Yield: ~88%

95-54-5 177 Suppliers

616-38-6 256 Suppliers

615-16-7 147 Suppliers

1849-01-0 18 Suppliers

3097-21-0 10 Suppliers

4760-34-3 65 Suppliers

Literatures:
Fu, Yue; Baba, Toshihide; Ono, Yoshio Journal of Catalysis, 2001 , vol. 197, # 1 p. 91 - 97
Yield: null

7. Computational chemical data

Molecular Weight: 122.171g/mol
Molecular Formula: C₇H₁₀N₂
Compound Is Canonicalized: True
XLogP3-AA: 1.2
Exact Mass: 122.084398327
Monoisotopic Mass: 122.084398327
Complexity: 83
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 38
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: AAADccBjAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAQAAAACAiBEAQywILAAACAACRCQACCAAAhAgAIiIAIdIgIYCLAkZGUIAhgkABIyAcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==