3-amino-2-chlorobenzoic acid

• ChemBase ID: 68516
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: C(=O)(c1c(c(ccc1)N)Cl)O
• Canonical SMILES: OC(=O)c1cccc(c1Cl)N
• InChI: InChI=1S/C7H6ClNO2/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3H,9H2,(H,10,11)
• InChIKey: IQMIVFNEHPKEAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-chlorobenzoic acid
• IUPAC Traditional name: 3-amino-2-chlorobenzoic acid
• Synonyms: 3-Amino-2-chlorobenzoic acid; 3-Amino-2-chlorobenzoic acid; 3-氨基-2-氯苯甲酸

Database IDs

• CAS Number: 108679-71-6
• MDL Number: MFCD00191726
• PubChem SID: 162034247; 24866676
• PubChem CID: 459315

CALCULATED PROPERTIES

• Acid pKa: 3.7962174
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.32166985
• LogD (pH = 7.4): -1.8681356
• Log P: 1.2807026
• Molar Refractivity: 42.8194 cm^3
• Polarizability: 15.763257 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-160 °C(lit.); 154-160°C°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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: 95+%; 97%; 98%
• Linear Formula: H2NC6H3(Cl)CO2H

DETAILS

Sigma Aldrich - 425990

Packaging
500 mg in glass bottle