3-chloro-2-(methoxymethyl)aniline hydrochloride

• ChemBase ID: 238173
• Molecular Formular: C8H11Cl2NO
• Molecular Mass: 208.08504
• Monoisotopic Mass: 207.02176934
• SMILES: c1(c(N)cccc1Cl)COC.Cl
• Canonical SMILES: COCc1c(N)cccc1Cl.Cl
• InChI: InChI=1S/C8H10ClNO.ClH/c1-11-5-6-7(9)3-2-4-8(6)10;/h2-4H,5,10H2,1H3;1H
• InChIKey: GPDWHDNBCBSEKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(methoxymethyl)aniline hydrochloride
• IUPAC Traditional name: 3-chloro-2-(methoxymethyl)aniline hydrochloride
• Synonyms: 3-chloro-2-(methoxymethyl)aniline hydrochloride

Database IDs

• MDL Number: MFCD22375351
• PubChem SID: 164294083
• PubChem CID: 71756114

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6235719
• LogD (pH = 7.4): 1.6241341
• Log P: 1.6241412
• Molar Refractivity: 47.1303 cm^3
• Polarizability: 17.714808 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 1.656

Product Information

• Purity: 95%