3,5-diaminobenzonitrile

• ChemBase ID: 141216
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: c1c(cc(cc1N)N)C#N
• Canonical SMILES: N#Cc1cc(N)cc(c1)N
• InChI: InChI=1S/C7H7N3/c8-4-5-1-6(9)3-7(10)2-5/h1-3H,9-10H2
• InChIKey: PWINPIZUWNKSPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diaminobenzonitrile
• IUPAC Traditional name: 3,5-diaminobenzonitrile
• Synonyms: 3,5-Diaminobenzonitrile; 3,5-二氨基苯甲腈

Database IDs

• CAS Number: 33786-93-5
• MDL Number: MFCD08705269
• PubChem SID: 24885028; 162235451
• PubChem CID: 12897329

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.16525243
• LogD (pH = 7.4): 0.17141101
• Log P: 0.1714901
• Molar Refractivity: 41.1804 cm^3
• Polarizability: 14.437371 Å^3
• Polar Surface Area: 75.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188-191 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H7N3

DETAILS

Sigma Aldrich - 669202

Packaging
500 mg in glass bottle