2-amino-5-chloro-3-methylbenzoic acid

• ChemBase ID: 67339
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: C(=O)(c1c(c(cc(c1)Cl)C)N)O
• Canonical SMILES: Clc1cc(C)c(c(c1)C(=O)O)N
• InChI: InChI=1S/C8H8ClNO2/c1-4-2-5(9)3-6(7(4)10)8(11)12/h2-3H,10H2,1H3,(H,11,12)
• InChIKey: KOPXCQUAFDWYOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-chloro-3-methylbenzoic acid
• IUPAC Traditional name: 2-amino-5-chloro-3-methylbenzoic acid
• Synonyms: 2-Amino-5-chloro-3-methylbenzoic acid; 2-Amino-5-chloro-3-methylbenzoic acid; 2-氨基-5-氯-3-甲基苯甲酸

Database IDs

• CAS Number: 20776-67-4
• MDL Number: MFCD02358895
• PubChem SID: 24883274; 162033074
• PubChem CID: 11644044

CALCULATED PROPERTIES

• Acid pKa: 4.565551
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5543772
• LogD (pH = 7.4): -0.21393664
• Log P: 2.5693688
• Molar Refractivity: 47.8606 cm^3
• Polarizability: 17.482431 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239-243 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95+%; 97%
• Linear Formula: H2NC6H2(Cl)(CH3)CO2H

DETAILS

Sigma Aldrich - 643513

Packaging
5, 25 g in glass bottle