CAS 35213-00-4 Dinitrobenzonitrile (HCID 520718)

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Basic information

CAS: 35213-00-4
Standard SMILES: N#Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIKey: ZYDGHQSJZAFMLU-UHFFFAOYSA-N
Molecular formula: C7H3N3O4
Average molar mass: 193.12 g/mol
Monoisotopic mass: 193.01235558

Names & identifiers

Preferred name: Dinitrobenzonitrile
IUPAC: 2,6-dinitrobenzonitrile
English name: 2,6-DINITROBENZONITRILE
Molecular formula: C7H3N3O4
Molecular weight: 193.12

Names & synonyms

35213-00-4DinitrobenzonitrileDTXSID80188714RefChem:920363DTXCID401112052,6-DinitrobenzonitrileBenzonitrile, 2,6-dinitro-MFCD000412462,6-dinitro-benzonitrile2,6-dinitrobenzenecarbonitrile26-Dinitrobenzonitrile2,6-dinitrobenznitrile

Show more names

2,6-DINITROBENZONITRILE, 98+%

2.6-Dinitrobenzonitril2,6 dinitrobenzonitrile2,6-dini trobenzonitrileSCHEMBL618153SCHEMBL4894100AKOS015891534FD70203AS-31213

Database identifiers

CAS: 35213-00-4
PubChem CID: 520718
DTXSID: DTXSID80188714
EC Number: 677-915-2
Nikkaji: J719.580J

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 115 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 274

Physicochemical properties

Melting point: 147 · 147-149°C
Boiling point: 391.379 · 391.379±32.00 °C(Press: 760.00 Torr)(predicted)
Density: 1.555 · 1.555±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
storage temp.: Store at room temperature
Appearance: Light yellow to light brown Solid
BRN: 2215516 · 2215516
InChI: InChI=1S/C7H3N3O4/c8-4-5-6(9(11)12)2-1-3-7(5)10(13)14/h1-3H
InChIKey: ZYDGHQSJZAFMLU-UHFFFAOYSA-N
SMILES: C(#N)C1=C([N+]([O-])=O)C=CC=C1[N+]([O-])=O
CAS DataBase Reference: 35213 · 35213-00-4(CAS DataBase Reference)
Symbol(GHS): 6 · GHS06,GHS08
Hazard statements: 301 · H301-H312-H315-H319-H332-H373
Precautionary statements: 260 · P260-P280-P301+P310a-P305+P351+P338-P405-P501a
Risk Statements: 20 · 20/21/22

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.