CAS 6393-40-4 4-Amino-3-nitrobenzonitrile (HCID 595901)

Substructure search Find similar structures

Basic information

CAS: 6393-40-4
Standard SMILES: N#Cc1ccc(N)c([N+](=O)[O-])c1
InChIKey: JAHADAZIDZMHOP-UHFFFAOYSA-N
Molecular formula: C7H5N3O2
Average molar mass: 163.13 g/mol
Monoisotopic mass: 163.0381764

Names & identifiers

Preferred name: 4-Amino-3-nitrobenzonitrile
IUPAC: 4-amino-3-nitrobenzonitrile
English name: 4-Amino-3-nitrobenzonitrile
Molecular formula: C7H5N3O2
Molecular weight: 163.13

Names & synonyms

4-Amino-3-nitrobenzonitrile6393-40-4JAHADAZIDZMHOP-UHFFFAOYSA-DTXSID00344315RefChem:97757DTXCID20295390613-403-7InChI=1/C7H5N3O2/c8-4-5-1-2-6(9)7(3-5)10(11)12/h1-3H,9H2JAHADAZIDZMHOP-UHFFFAOYSA-N3-Nitro-4-aminobenzonitrileBenzonitrile, 4-amino-3-nitro-4-Cyano-2-nitroaniline

Show more names

BUTTPARK 96\04-654-Amino-3-nitrobenzonitrile >4-Amino-3-nitrobenzonitrile,98%4-AMINO-3-NITROBENZONITRILE 98%4-AMino-3-nitrobenzonitrile, 97+%

4-amino-3-nitro-benzonitrileMFCD000133732-NITRO-4-CYANOANILINE4-amino-3-nitroben-zonitrileSCHEMBL2030824-amino-3-nitrobenzenecarbonitrileSTL577013EN300-19048

Database identifiers

CAS: 6393-40-4
PubChem CID: 595901
DTXSID: DTXSID00344315
EC Number: 613-403-7
Nikkaji: J62.879D

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 95.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 227

Physicochemical properties

Melting point: 159 · 159-162 °C (lit.)
Boiling point: 349.8 · 349.8±32.0 °C(Predicted)
Density: 1.41 · 1.41±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: Soluble in ethanol and benzene.
pka: -3.52 · -3.52±0.10(Predicted)
form: Powder, Crystals or Crystalline Powder
color: Yellow
BRN: 778939 · 778939
InChI: InChI=1S/C7H5N3O2/c8-4-5-1-2-6(9)7(3-5)10(11)12/h1-3H,9H2
InChIKey: JAHADAZIDZMHOP-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(N)C([N+]([O-])=O)=C1
CAS DataBase Reference: 6393 · 6393-40-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (10.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.