methyl 4-(aminomethyl)-3-chlorobenzoate

• ChemBase ID: 802895
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: c1(C(=O)OC)cc(c(cc1)CN)Cl
• Canonical SMILES: COC(=O)c1ccc(c(c1)Cl)CN
• InChI: InChI=1S/C9H10ClNO2/c1-13-9(12)6-2-3-7(5-11)8(10)4-6/h2-4H,5,11H2,1H3
• InChIKey: VXLLMVXXEXMLNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(aminomethyl)-3-chlorobenzoate
• IUPAC Traditional name: methyl 4-(aminomethyl)-3-chlorobenzoate
• Synonyms: METHYL 4-(AMINOMETHYL)-3-CHLOROBENZOATE

Database IDs

• CAS Number: 940062-11-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2108613
• LogD (pH = 7.4): 0.0665758
• Log P: 1.7065359
• Molar Refractivity: 51.3615 cm^3
• Polarizability: 20.003883 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%