4-bromo-2-methylaniline hydrochloride

• ChemBase ID: 296053
• Molecular Formular: C7H9BrClN
• Molecular Mass: 222.51006
• Monoisotopic Mass: 220.96068897
• SMILES: Cc1cc(ccc1N)Br.Cl
• Canonical SMILES: Brc1ccc(c(c1)C)N.Cl
• InChI: InChI=1S/C7H8BrN.ClH/c1-5-4-6(8)2-3-7(5)9;/h2-4H,9H2,1H3;1H
• InChIKey: UDRDAMWXUPMNJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methylaniline hydrochloride
• IUPAC Traditional name: benzenamine, 4-bromo-2-methyl- hydrochloride
• Synonyms: 2-Amino-5-bromotoluene hydrochloride; 4-Bromo-o-toluidine hydrochloride; 4-Bromo-2-methylaniline hydrochloride; 4-溴-2-甲基苯胺 盐酸盐

Database IDs

• CAS Number: 13194-70-2
• MDL Number: MFCD00061135
• PubChem SID: 180681584
• PubChem CID: 2724602

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4192798
• LogD (pH = 7.4): 2.4264023
• Log P: 2.426494
• Molar Refractivity: 43.4224 cm^3
• Polarizability: 16.005648 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188-192°C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 24/25-36/37/38
• Safety Statements: 26-28-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338-P302+P352-P309-P310

Product Information

• Purity: 98%