3-amino-4-chlorobenzoic acid

• ChemBase ID: 70589
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: C(=O)(c1cc(c(cc1)Cl)N)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C7H6ClNO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H,10,11)
• InChIKey: DMGFVJVLVZOSOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2840-28-0
• EC Number: 220-635-9
• MDL Number: MFCD00007671
• Beilstein Number: 2085846
• PubChem SID: 162036304; 24846062
• PubChem CID: 76092

CALCULATED PROPERTIES

• Acid pKa: 4.770653
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6016443
• LogD (pH = 7.4): -1.1741487
• Log P: 1.4059474
• Molar Refractivity: 42.8194 cm^3
• Polarizability: 15.74872 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213-218°C; 214-215 °C(lit.); 214-215°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• 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: ≥98.0% (T); 95+%; 98%
• Linear Formula: H2NC6H3(Cl)CO2H

DETAILS

MP Biomedicals - 05220226

MP Biomedicals Rare Chemical collection