methyl 5-amino-2-chlorobenzoate

• ChemBase ID: 254422
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: c1(C(=O)OC)c(ccc(c1)N)Cl
• Canonical SMILES: COC(=O)c1cc(N)ccc1Cl
• InChI: InChI=1S/C8H8ClNO2/c1-12-8(11)6-4-5(10)2-3-7(6)9/h2-4H,10H2,1H3
• InChIKey: LBNPBOFVHYOPIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-2-chlorobenzoate
• IUPAC Traditional name: methyl 5-amino-2-chlorobenzoate
• Synonyms: methyl 5-amino-2-chlorobenzoate

Database IDs

• CAS Number: 42122-75-8
• MDL Number: MFCD07800315
• PubChem SID: 164310332
• PubChem CID: 5200412

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7515774
• LogD (pH = 7.4): 1.7518382
• Log P: 1.7518415
• Molar Refractivity: 47.5885 cm^3
• Polarizability: 17.813019 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.765

Product Information

• Purity: 95%