(4-chloro-2-methoxyphenyl)methanamine

• ChemBase ID: 272040
• Molecular Formular: C8H10ClNO
• Molecular Mass: 171.6241
• Monoisotopic Mass: 171.04509163
• SMILES: c1(c(ccc(c1)Cl)CN)OC
• Canonical SMILES: COc1cc(Cl)ccc1CN
• InChI: InChI=1S/C8H10ClNO/c1-11-8-4-7(9)3-2-6(8)5-10/h2-4H,5,10H2,1H3
• InChIKey: NHFLCGVYVOSCAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-2-methoxyphenyl)methanamine
• IUPAC Traditional name: (4-chloro-2-methoxyphenyl)methanamine
• Synonyms: (4-chloro-2-methoxyphenyl)methanamine

Database IDs

• MDL Number: MFCD10688285
• PubChem SID: 164327950
• PubChem CID: 50989198

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3337284
• LogD (pH = 7.4): 0.041087825
• Log P: 1.5453876
• Molar Refractivity: 45.7994 cm^3
• Polarizability: 18.075819 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.866

Product Information

• Purity: 95%