3-amino-4-chlorophenol

• ChemBase ID: 151007
• Molecular Formular: C6H6ClNO
• Molecular Mass: 143.57094
• Monoisotopic Mass: 143.0137915
• SMILES: c1cc(c(cc1O)N)Cl
• Canonical SMILES: Oc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C6H6ClNO/c7-5-2-1-4(9)3-6(5)8/h1-3,9H,8H2
• InChIKey: FWUALUHYKLDYAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-chlorophenol
• IUPAC Traditional name: 3-amino-4-chlorophenol
• Synonyms: 3-Amino-4-chlorophenol; 3-氨基-4-氯苯酚

Database IDs

• CAS Number: 16026-77-0
• MDL Number: MFCD03427127
• PubChem SID: 24879274; 162245166
• PubChem CID: 5070078

CALCULATED PROPERTIES

• Acid pKa: 9.225987
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4444611
• LogD (pH = 7.4): 1.4383979
• Log P: 1.4447992
• Molar Refractivity: 37.5441 cm^3
• Polarizability: 13.960011 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-154 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: H2NC6H3(Cl)OH

DETAILS

Sigma Aldrich - 552488

Packaging
1, 5 g in glass bottle