CAS 621-50-1 3-Nitrophenylacetonitrile (HCID 12125)

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Basic information

CAS: 621-50-1
Standard SMILES: N#CCc1cccc([N+](=O)[O-])c1
InChIKey: WAVKEPUFQMUGBP-UHFFFAOYSA-N
Molecular formula: C8H6N2O2
Average molar mass: 162.15 g/mol
Monoisotopic mass: 162.04292743

Names & identifiers

Preferred name: 3-Nitrophenylacetonitrile
IUPAC: 2-(3-nitrophenyl)acetonitrile
English name: 3-Nitrophenylacetonitrile
Molecular formula: C8H6N2O2
Molecular weight: 162.15

Names & synonyms

3-Nitrophenylacetonitrile(3-Nitrophenyl)acetonitrileRefChem:504503210-689-1621-50-12-(3-nitrophenyl)acetonitrile3-Nitrobenzyl cyanideBenzeneacetonitrile, 3-nitro-m-Nitrobenzyl cyanide3-Nitrobenzeneacetonitrile(m-Nitrophenyl)acetonitrileACETONITRILE, (m-NITROPHENYL)-

Show more names

m-nitrobenzylcyanide3-nitro-benzeneacetonitril(m-nitrophenyl)-acetonitril

3-NitrophenylaceonitrileMFCD00041249NSC 91037m-Nitro-phenylacetonitrile3-nitrophenyl acetonitrileNSC-910373-NitrobenzylcyanideEINECS 210-689-1

Database identifiers

CAS: 621-50-1
PubChem CID: 12125
DTXSID: DTXSID20211151
UNII: 5EA3YNQ4KV
EC Number: 210-689-1
Nikkaji: J90.703K

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 69.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 213

Physicochemical properties

Melting point: 60 · 60-62 °C(lit.)
Boiling point: 180 °C3 · 180 °C3 mm Hg(lit.)
Density: 1.3264 · 1.3264 (rough estimate)
refractive index: 1.577 · 1.5770 (estimate)
storage temp.: -20 °C · -20°C Freezer
solubility: Chloroform, Ethyl Acetate
form: Solid
color: Pale Yellow to Light Brown
InChI: 1S/C8H6N2O2/c9-5-4-7-2-1-3-8(6-7)10(11)12/h1-3,6H,4H2
InChIKey: WAVKEPUFQMUGBP-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1cccc(CC#N)c1
CAS DataBase Reference: 621 · 621-50-1(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: AM1247000
hs_code: 2926907090
risk_code: 20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
safety_code: 36
hazard_class: IRRITANT-HARMFUL
Storage Class: 11 - Combustible Solids
Hazard statements: H302+H312+H332
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
Precautionary statements: P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312

Chemistry & industry

Applications

Uses3-Nitrophenylacetonitrile (cas# 621-50-1) is a compound useful in organic synthesis.

General Description3-Nitrophenylacetonitrile is a builing block. Reactions of 3-nitrophenylacetonitrile with isopropyl alcohol, cyclohexyl alcohol and benzyl alcohol at high temperature have been reported.