3-amino-4-methylbenzonitrile hydrochloride

• ChemBase ID: 265604
• Molecular Formular: C8H9ClN2
• Molecular Mass: 168.62346
• Monoisotopic Mass: 168.04542598
• SMILES: N#Cc1cc(c(cc1)C)N.Cl
• Canonical SMILES: N#Cc1ccc(c(c1)N)C.Cl
• InChI: InChI=1S/C8H8N2.ClH/c1-6-2-3-7(5-9)4-8(6)10;/h2-4H,10H2,1H3;1H
• InChIKey: RAWNGCCLQBHVBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-methylbenzonitrile hydrochloride
• IUPAC Traditional name: 3-amino-4-methylbenzonitrile hydrochloride
• Synonyms: 3-amino-4-methylbenzonitrile hydrochloride

Database IDs

• MDL Number: MFCD14705804
• PubChem SID: 164321514
• PubChem CID: 22476116

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5132412
• LogD (pH = 7.4): 1.51383
• Log P: 1.5138375
• Molar Refractivity: 41.5212 cm^3
• Polarizability: 15.066724 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 1.447

Product Information

• Purity: 95%