3,4-diaminobenzonitrile

• ChemBase ID: 69583
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: C(#N)c1cc(c(cc1)N)N
• Canonical SMILES: N#Cc1ccc(c(c1)N)N
• InChI: InChI=1S/C7H7N3/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,9-10H2
• InChIKey: VWLLPPSBBHDXHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diaminobenzonitrile
• IUPAC Traditional name: 3,4-diaminobenzonitrile
• Synonyms: 3,4-Diaminobenzonitrile; 3,4-Diaminobenzonitrile; 4-Cyanobenzene-1,2-diamine; 3,4-Diaminobenzonitrile 95%; 1,2-Diamino-4-cyanobenzene; 2-Amino-4-cyanoaniline; 4-Cyano-1,2-phenylenediamine; 4-Cyano-o-phenylenediamine; 3,4-二氨基苯甲腈

Database IDs

• CAS Number: 17626-40-3
• MDL Number: MFCD00723901
• PubChem SID: 24883996; 162035309
• PubChem CID: 737285

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.17097351
• LogD (pH = 7.4): 0.17148359
• Log P: 0.1714901
• Molar Refractivity: 41.1804 cm^3
• Polarizability: 14.436442 Å^3
• Polar Surface Area: 75.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White Solid
• Melting Point: 144-148 °C; 144-148°C; 145 - 147°C; 147-148°C
• Hydrophobicity(logP): -0.034

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer
• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Linear Formula: C6H3(NH2)2C≡N

DETAILS

Sigma Aldrich - 653845

Packaging
1, 10 g in glass bottle

Toronto Research Chemicals - D416220

A synthetic intermediate