4-chloroanilinium chloride

• ChemBase ID: 302360
• Molecular Formular: C6H6Cl2N
• Molecular Mass: 163.02454
• Monoisotopic Mass: 161.98772956
• SMILES: c1cc(ccc1[NH2+])Cl.[Cl-]
• Canonical SMILES: Clc1ccc(cc1)[NH2+].[Cl-]
• InChI: InChI=1S/C6H6ClN.ClH/c7-5-1-3-6(8)4-2-5;/h1-4H,8H2;1H
• InChIKey: ISJBQSJDQZLCSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloroanilinium chloride
• IUPAC Traditional name: 4-chloroanilinium chloride
• Synonyms: 4-Chloroaniline hydrochloride; 4-氯苯胺.盐酸盐

Database IDs

• CAS Number: 20265-96-7
• EC Number: 243-656-5
• MDL Number: MFCD00042057
• Beilstein Number: 3560964

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.7441368
• LogD (pH = 7.4): 1.748311
• Log P: 1.7483646
• Molar Refractivity: 45.794 cm^3
• Polarizability: 13.622577 Å^3
• Polar Surface Area: 27.64 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >230°C subl.

Safety Information

• RTECS: BX1394000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: UN2018
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 45-23/24/25-43-50/53
• Safety Statements: 28-36/37-45-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Hazard statements: H301-H311-H331-H317-H350-H400-H410
• GHS Precautionary statements: P210-P273-P309-P310-P501A

Product Information

• Purity: 97%