4-aminobenzene-1,2-dicarbonitrile

• ChemBase ID: 145323
• Molecular Formular: C8H5N3
• Molecular Mass: 143.1454
• Monoisotopic Mass: 143.04834718
• SMILES: c1cc(c(cc1N)C#N)C#N
• Canonical SMILES: N#Cc1cc(N)ccc1C#N
• InChI: InChI=1S/C8H5N3/c9-4-6-1-2-8(11)3-7(6)5-10/h1-3H,11H2
• InChIKey: RRCAJFYQXKPXOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminobenzene-1,2-dicarbonitrile
• IUPAC Traditional name: 4-aminobenzene-1,2-dicarbonitrile
• Synonyms: 3,4-Dicyanoaniline; 4-Aminophthalonitrile; 4-Aminophthalonitrile; 4-aminobenzene-1,2-dicarbonitrile; 3,4-二氰基苯胺; 4-氨基邻苯二甲腈

Database IDs

• CAS Number: 56765-79-8
• EC Number: 260-370-6
• MDL Number: MFCD00041741
• Beilstein Number: 2937382
• PubChem SID: 162239529; 24860079
• PubChem CID: 92529

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.85650986
• LogD (pH = 7.4): 0.8565122
• Log P: 0.85651225
• Molar Refractivity: 42.2016 cm^3
• Polarizability: 15.128708 Å^3
• Polar Surface Area: 73.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C; 179-181 °C(lit.); 179-182°C
• Hydrophobicity(logP): 0.439

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 24/25
• Safety Statements: 36/37-45
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311
• GHS Precautionary statements: P280-P301+P310-P361-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 98%
• Linear Formula: H2NC6H3-1,2-(CN)2

DETAILS

Sigma Aldrich - 336017

Packaging
5 g in glass bottle