CAS 17626-40-3 3,4-Diaminobenzonitrile (HCID 737285)

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Basic information

CAS: 17626-40-3
Standard SMILES: N#Cc1ccc(N)c(N)c1
InChIKey: VWLLPPSBBHDXHK-UHFFFAOYSA-N
Molecular formula: C7H7N3
Average molar mass: 133.15 g/mol
Monoisotopic mass: 133.06399722

Names & identifiers

Preferred name: 3,4-Diaminobenzonitrile
IUPAC: 3,4-diaminobenzonitrile
English name: 3,4-Diaminobenzonitrile
Molecular formula: C7H7N3
Molecular weight: 133.15

Names & synonyms

3,4-Diaminobenzonitrile17626-40-3DTXSID80353223RefChem:90996DTXCID90304286629-100-8Benzonitrile, 3,4-diamino-MFCD007239013,4-diamino-benzonitrile4-cyano-1,2-phenylenediamine3, 4-diaminobenzonitrile3,4 diamino benzonitrile

Show more names

Compound Fr14333BUTTPARK 43\57-882-AMino-4-cyanoanilineBenzonitrile,3,4-diaMino-4-Cyano-o-phenylenediaMine3,4-DIAMINOBENZONITRILE 95+%

1,2-Diamino-4-cyanobenzeneAC-971CS-W007506PS-3141BP-10333D51943,4-diaminobenzenecarbonitrile4-Cyanobenzene-1,2-diamine

Database identifiers

CAS: 17626-40-3
PubChem CID: 737285
DTXSID: DTXSID80353223
EC Number: 629-100-8
Nikkaji: J180.823K

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 75.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 157

Physicochemical properties

Melting point: 144 · 144-148 °C
Boiling point: 368.7 · 368.7±27.0 °C(Predicted)
Density: 1.24 · 1.24±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: Soluble in dichloromethane, methanol and ethyl acetate.
pka: 2.35 · 2.35±0.10(Predicted)
form: Solid
color: Pale brown
λmax: 316 nm · 316nm(THF)(lit.)
Stability: -20 °C · Store in freezer at -20°C
InChI: InChI=1S/C7H7N3/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,9-10H2
InChIKey: VWLLPPSBBHDXHK-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(N)C(N)=C1
CAS DataBase Reference: 17626 · 17626-40-3(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (95.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.