methyl 2-amino-5-chlorobenzoate

• ChemBase ID: 70475
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: C(=O)(c1c(ccc(c1)Cl)N)OC
• Canonical SMILES: COC(=O)c1cc(Cl)ccc1N
• InChI: InChI=1S/C8H8ClNO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,10H2,1H3
• InChIKey: IGHVUURTQGBABT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-chlorobenzoate
• IUPAC Traditional name: methyl 2-amino-5-chlorobenzoate
• Synonyms: Methyl 2-amino-5-chlorobenzoate; Methyl 2-amino-5-chlorobenzoate; 2-Amino-5-chlorobenzoic acid methyl ester; 5-Chloroanthranilic acid methyl ester; 2-氨基-5-氯苯甲酸甲酯

Database IDs

• CAS Number: 5202-89-1
• EC Number: 225-992-4
• MDL Number: MFCD00007837
• Beilstein Number: 1072894
• PubChem SID: 162036191; 24858406
• PubChem CID: 78878

CALCULATED PROPERTIES

• Acid pKa: 18.900002
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4018116
• LogD (pH = 7.4): 2.4018412
• Log P: 2.4018414
• Molar Refractivity: 47.5885 cm^3
• Polarizability: 17.794828 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(lit.); 66-68°C; 67-70°C; 70 - 72°C
• Boiling Point: 168-170 °C/22 mmHg(lit.); 168-170°C/22mm; 168-170°C/1mm
• Hydrophobicity(logP): 2.863

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 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: 95%; 95+%; 98%; 98+%
• Linear Formula: H2NC6H3(Cl)CO2CH3

DETAILS

Sigma Aldrich - 305103

Packaging
1 g in glass bottle