4-amino-3-chlorophenol hydrochloride

• ChemBase ID: 146411
• Molecular Formular: C6H7Cl2NO
• Molecular Mass: 180.03188
• Monoisotopic Mass: 178.99046921
• SMILES: c1cc(c(cc1O)Cl)N.Cl
• Canonical SMILES: Oc1ccc(c(c1)Cl)N.Cl
• InChI: InChI=1S/C6H6ClNO.ClH/c7-5-3-4(9)1-2-6(5)8;/h1-3,9H,8H2;1H
• InChIKey: RFJVQGMBFQGZPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-chlorophenol hydrochloride
• IUPAC Traditional name: 4-amino-3-chlorophenol hydrochloride
• Synonyms: 2-Chloro-4-hydroxyaniline hydrochloride; 4-Amino-3-chlorophenol hydrochloride; 4-AMino-3-chlorophenol hydrochloride; 2-氯-4-羟基苯胺 盐酸盐; 4-氨基-3-氯苯酚 盐酸盐

Database IDs

• CAS Number: 52671-64-4
• MDL Number: MFCD00143110
• Beilstein Number: 3697374
• PubChem SID: 162240608; 24864047
• PubChem CID: 12598190

CALCULATED PROPERTIES

• Acid pKa: 9.702805
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4365666
• LogD (pH = 7.4): 1.4425328
• Log P: 1.4447992
• Molar Refractivity: 37.5441 cm^3
• Polarizability: 13.968289 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254-256°C dec.; 255 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: H2NC6H3(Cl)OH · HCl

DETAILS

Sigma Aldrich - 385743

Packaging
5, 25 g in glass bottle