2-methyl-4-(2-methylphenyl)aniline hydrochloride

• ChemBase ID: 74093
• Molecular Formular: C14H16ClN
• Molecular Mass: 233.73654
• Monoisotopic Mass: 233.0971272
• SMILES: Nc1ccc(cc1C)c1c(cccc1)C.Cl
• Canonical SMILES: Cc1cc(ccc1N)c1ccccc1C.Cl
• InChI: InChI=1S/C14H15N.ClH/c1-10-5-3-4-6-13(10)12-7-8-14(15)11(2)9-12;/h3-9H,15H2,1-2H3;1H
• InChIKey: LKINQJGXXOXEFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(2-methylphenyl)aniline hydrochloride
• IUPAC Traditional name: 2',3-dimethyl-4-aminobiphenyl hydrochloride
• Synonyms: 3,2′-Dimethyl-4-aminobiphenyl hydrochloride; 2',3-Dimethyl-[1,1'-biphenyl]-4-amine Hydrochloride; 4-Amino-3,2'-dimethylbiphenyl hydrochloride; 3,2′-二甲基-4-氨基联苯 盐酸盐

Database IDs

• CAS Number: 58109-32-3
• EC Number: 261-132-4
• MDL Number: MFCD00058277
• PubChem SID: 162039012
• PubChem CID: 148820

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.799284
• LogD (pH = 7.4): 3.8181422
• Log P: 3.818388
• Molar Refractivity: 65.977 cm^3
• Polarizability: 26.115414 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 195-210°C dec.

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36/37/38-50/53
• Safety Statements: 26-36-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

DETAILS

Toronto Research Chemicals - A605150

Potential carcinogen found in dairy products.

REFERENCES

• Vetrano, A., et al.: J. Biol. Chem., 280, 35372 (2005)
• Hsieh, M., et al.: J. Food Protect., 70, 1025 (2005)