1-N-methylbenzene-1,2-diamine

• ChemBase ID: 148965
• Molecular Formular: C7H10N2
• Molecular Mass: 122.1677
• Monoisotopic Mass: 122.08439833
• SMILES: CNc1ccccc1N
• Canonical SMILES: CNc1ccccc1N
• InChI: InChI=1S/C7H10N2/c1-9-7-5-3-2-4-6(7)8/h2-5,9H,8H2,1H3
• InChIKey: RPKCLSMBVQLWIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-methylbenzene-1,2-diamine
• IUPAC Traditional name: 1-N-methylbenzene-1,2-diamine
• Synonyms: N-(2-aminophenyl)-N-methylamine; N-Methyl-1,2-phenylenediamine Dihydrochloride; 1-Amino-2-methylaminobenzene; N1-Methyl-1,2-benzenediamine Hydrochloride; N-Methyl-o-phenylenediamine, Dihydrochloride; N-Methyl-1,2-phenylenediamine; N1-Methylbenzene-1,2-diamine; N-甲基-1,2-苯二胺

Database IDs

• CAS Number: 25148-68-9; 4760-34-3
• EC Number: 225-297-6
• MDL Number: MFCD00192314
• PubChem SID: 162243135; 24864778
• PubChem CID: 78498

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5054294
• LogD (pH = 7.4): 0.6154971
• Log P: 0.617098
• Molar Refractivity: 40.9522 cm^3
• Polarizability: 14.460389 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Light Beige Solid
• Melting Point: 170-173°C; 22 - 24°C; 22 °C(lit.)
• Boiling Point: 123-124 °C/10 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.075 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.612(lit.)
• Hydrophobicity(logP): 0.414

Safety Information

• Storage Condition: Refrigerator
• RTECS: ST2770000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 95+%; 97%
• Linear Formula: CH3NHC6H4NH2

DETAILS

Sigma Aldrich - 398985

Packaging
5, 25 mL in glass bottle
Application
Employed in the preparation of benzimidazoles from ketene dithioacetals.1