methyl 2-amino-4-chlorobenzoate

• ChemBase ID: 78913
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: O=C(c1ccc(cc1N)Cl)OC
• Canonical SMILES: COC(=O)c1ccc(cc1N)Cl
• InChI: InChI=1S/C8H8ClNO2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,10H2,1H3
• InChIKey: YPSSCICDVDOEAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-chlorobenzoate
• IUPAC Traditional name: methyl 2-amino-4-chlorobenzoate
• Synonyms: Methyl 4-chloroanthranilate; Methyl 2-amino-4-chlorobenzoate; 2-Amino-4-chlorobenzoic acid methyl ester; Methyl 2-amino-4-chlorobenzoate; 4-氯邻氨基苯甲酸甲酯; 2-氨基-4-氯苯甲酸甲酯

Database IDs

• CAS Number: 5900-58-3
• EC Number: 227-593-0
• MDL Number: MFCD00017568
• Beilstein Number: 1072895
• PubChem SID: 24846063; 162043676
• PubChem CID: 80001

CALCULATED PROPERTIES

• Acid pKa: 18.415854
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4018166
• LogD (pH = 7.4): 2.4018412
• Log P: 2.4018414
• Molar Refractivity: 47.5885 cm^3
• Polarizability: 17.810686 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-68°C; 66-71 °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: 否
• 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% (HPLC/NT); 98%
• Empirical Formula (Hill Notation): C8H8ClNO2