methyl 2-amino-3-chlorobenzoate

• ChemBase ID: 70564
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: C(=O)(c1c(c(ccc1)Cl)N)OC
• Canonical SMILES: COC(=O)c1cccc(c1N)Cl
• InChI: InChI=1S/C8H8ClNO2/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4H,10H2,1H3
• InChIKey: MSXSZFYRADEEJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3-chlorobenzoate
• IUPAC Traditional name: methyl 2-amino-3-chlorobenzoate
• Synonyms: Methyl 2-amino-3-chlorobenzoate

Database IDs

• CAS Number: 77820-58-7
• MDL Number: MFCD06797833
• PubChem SID: 162036279
• PubChem CID: 11030511

CALCULATED PROPERTIES

• Acid pKa: 16.368565
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4018338
• LogD (pH = 7.4): 2.4018414
• Log P: 2.4018414
• Molar Refractivity: 47.5885 cm^3
• Polarizability: 17.809095 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%