3-chloro-4-methylaniline hydrochloride

• ChemBase ID: 296635
• Molecular Formular: C7H9Cl2N
• Molecular Mass: 178.05906
• Monoisotopic Mass: 177.01120465
• SMILES: Cc1ccc(cc1Cl)N.Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)C.Cl
• InChI: InChI=1S/C7H8ClN.ClH/c1-5-2-3-6(9)4-7(5)8;/h2-4H,9H2,1H3;1H
• InChIKey: YOQUZCNSUOJWQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-methylaniline hydrochloride
• IUPAC Traditional name: 3-chloro-P-toluidine hydrochloride
• Synonyms: 3-Chloro-4-methylaniline hydrochloride; 3-氯-4-甲基苯胺盐酸盐

Database IDs

• CAS Number: 7745-89-3
• EC Number: 202-446-3
• MDL Number: MFCD00242925
• PubChem SID: 180682166
• PubChem CID: 62651

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.248851
• LogD (pH = 7.4): 2.2616208
• Log P: 2.261786
• Molar Refractivity: 40.6044 cm^3
• Polarizability: 15.092414 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 260°C subl.

Safety Information

• RTECS: XU5425000
• European Hazard Symbols: X
• Risk Statements: 20/21/22-33-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS08
• GHS Hazard statements: H373-H302-H312-H332-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 97%