2-chloroanilinium chloride

• ChemBase ID: 302345
• Molecular Formular: C6H6Cl2N
• Molecular Mass: 163.02454
• Monoisotopic Mass: 161.98772956
• SMILES: c1ccc(c(c1)[NH2+])Cl.[Cl-]
• Canonical SMILES: Clc1ccccc1[NH2+].[Cl-]
• InChI: InChI=1S/C6H6ClN.ClH/c7-5-3-1-2-4-6(5)8;/h1-4H,8H2;1H
• InChIKey: DRGIDRZFKRLQTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroanilinium chloride
• IUPAC Traditional name: 2-chloroanilinium chloride
• Synonyms: 2-Chloroaniline hydrochloride; 2-氯苯胺 盐酸盐

Database IDs

• CAS Number: 137-04-2
• EC Number: 205-274-7
• MDL Number: MFCD00053282
• Beilstein Number: 3624280

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.7475241
• LogD (pH = 7.4): 1.748354
• Log P: 1.7483646
• Molar Refractivity: 45.794 cm^3
• Polarizability: 13.661101 Å^3
• Polar Surface Area: 27.64 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 220°C subl.

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: UN2018
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 23/24/25-33-50/53
• Safety Statements: 28-36/37-45-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Hazard statements: H301-H311-H331-H373-H400-H410
• GHS Precautionary statements: P280H-P273-P302+P352-P309-P310-P501A

Product Information

• Purity: 97%