3-aminobenzaldehyde hydrochloride

• ChemBase ID: 180273
• Molecular Formular: C7H8ClNO
• Molecular Mass: 157.59752
• Monoisotopic Mass: 157.02944156
• SMILES: O=Cc1cc(N)ccc1.Cl
• Canonical SMILES: O=Cc1cccc(c1)N.Cl
• InChI: InChI=1S/C7H7NO.ClH/c8-7-3-1-2-6(4-7)5-9;/h1-5H,8H2;1H
• InChIKey: NEJGVPCLWKFJJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminobenzaldehyde hydrochloride
• IUPAC Traditional name: 3-aminobenzaldehyde hydrochloride
• Synonyms: 3-Aminobenzaldehyde HCl

Database IDs

• PubChem SID: 164236183
• PubChem CID: 44607612

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.85345995
• LogD (pH = 7.4): 0.8567797
• Log P: 0.8568222
• Molar Refractivity: 37.3424 cm^3
• Polarizability: 13.360136 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true