4-amino-2-chlorophenol

• ChemBase ID: 69233
• Molecular Formular: C6H6ClNO
• Molecular Mass: 143.57094
• Monoisotopic Mass: 143.0137915
• SMILES: c1(c(cc(cc1)N)Cl)O
• Canonical SMILES: Nc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C6H6ClNO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H,8H2
• InChIKey: ZYZQSCWSPFLAFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3964-52-1
• MDL Number: MFCD00128891
• PubChem SID: 162034961; 24867364
• PubChem CID: 77578

CALCULATED PROPERTIES

• Acid pKa: 8.848832
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3993493
• LogD (pH = 7.4): 1.4285775
• Log P: 1.4447992
• Molar Refractivity: 37.5441 cm^3
• Polarizability: 13.98166 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-153 °C(lit.); 150-153°C; 150-153°C; 152 - 154°C
• Hydrophobicity(logP): 1.012

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 98%; 99%
• Linear Formula: H2NC6H3(Cl)OH

DETAILS

Sigma Aldrich - 437336

Packaging
1, 5 g in glass bottle