4-amino-3-chlorobenzoic acid

• ChemBase ID: 61628
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: C(=O)(c1ccc(c(c1)Cl)N)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)Cl)N
• InChI: InChI=1S/C7H6ClNO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11)
• InChIKey: YIYBPEDZAUFQLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-chlorobenzoic acid
• IUPAC Traditional name: 4-amino-3-chlorobenzoic acid
• Synonyms: 4-Amino-3-chlorobenzoic acid; 4-Amino-3-chlorobenzoic acid; o-chloroaniline-p-carboxylic acid 4-amino-3-chlorobenzoic acid; 4-氨基-3-氯苯甲酸

Database IDs

• CAS Number: 2486-71-7
• EC Number: 219-630-4
• MDL Number: MFCD00460423
• PubChem SID: 162027369
• PubChem CID: 17211

CALCULATED PROPERTIES

• Acid pKa: 4.5716605
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.42888367
• LogD (pH = 7.4): -1.345376
• Log P: 1.4059474
• Molar Refractivity: 42.8194 cm^3
• Polarizability: 15.744652 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224-229 °C
• Hydrophobicity(logP): 1.818

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H6ClNO2

DETAILS

Sigma Aldrich - 691445

Packaging
1, 5 g in glass bottle