2-chloro-5-methoxyanilinium chloride

• ChemBase ID: 302348
• Molecular Formular: C7H8Cl2NO
• Molecular Mass: 193.05052
• Monoisotopic Mass: 191.99829424
• SMILES: COc1ccc(c(c1)[NH2+])Cl.[Cl-]
• Canonical SMILES: COc1ccc(c(c1)[NH2+])Cl.[Cl-]
• InChI: InChI=1S/C7H8ClNO.ClH/c1-10-5-2-3-6(8)7(9)4-5;/h2-4H,9H2,1H3;1H
• InChIKey: NQWBPXKJBZYGHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-methoxyanilinium chloride
• IUPAC Traditional name: 2-chloro-5-methoxyanilinium chloride
• Synonyms: 6-Chloro-m-anisidine hydrochloride; 3-Amino-4-chloroanisole hydrochloride; 2-Chloro-5-methoxyaniline hydrochloride; 2-氯-5-甲氧基苯胺 盐酸盐

Database IDs

• CAS Number: 85006-21-9
• EC Number: 285-050-3
• MDL Number: MFCD00012962
• Beilstein Number: 3699386

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5904186
• LogD (pH = 7.4): 1.5906898
• Log P: 1.5906932
• Molar Refractivity: 52.2572 cm^3
• Polarizability: 16.18721 Å^3
• Polar Surface Area: 36.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 207°C dec.

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 24/25-33-36/38
• Safety Statements: 26-28-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H301-H311-H315-H319-H373
• GHS Precautionary statements: P260-P301+P310-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 99%