CAS 555-21-5 p-Nitrophenylacetonitrile (HCID 68386)

Names & identifiers

Preferred name: p-Nitrophenylacetonitrile
IUPAC: 2-(4-nitrophenyl)acetonitrile
English name: p-Nitrophenylacetonitrile
Molecular formula: C8H6N2O2
Molecular weight: 162.15

Names & synonyms

p-NitrophenylacetonitrileRefChem:1001364-Nitrophenylacetonitrile555-21-52-(4-nitrophenyl)acetonitrile4-Nitrobenzyl cyanidep-Nitrobenzyl cyanideBenzeneacetonitrile, 4-nitro-4-Nitrobenzeneacetonitrilep-NitrobenzylcyanideAcetonitrile, (p-nitrophenyl)-(p-Nitrophenyl)acetonitrile

Show more names

Nitrophenylacetonitrilep-Nitro-tolunitrile4-NITRO ACETONITRILE4-Nitrophenylacetonip-Nitro-a-tolunitrile

(4-nitrophenyl)acetonitrilep-NitrobenzeneacetonitrileNSC 5396p-Nitro-.alpha.-tolunitrileMFCD000073724-Nitrobenzyl nitrile(p-Nitrobenzene)acetonitrile086Q9Q6WOT

Database identifiers

CAS: 555-21-5
PubChem CID: 68386
DTXSID: DTXSID3060297
UNII: 086Q9Q6WOT
EC Number: 209-085-0
Nikkaji: J10.626G

Properties

Computed structural properties

XLogP: 1.4
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: 205

Experimental & physicochemical properties

SpringerMaterials PropertiesDensity

LogP1.37

Physicochemical properties

Melting point: 113 · 113-115 °C(lit.)
Boiling point: 195 · 195-197 °C (12.0016 mmHg)
Density: 1.3264 · 1.3264 (rough estimate)
refractive index: 1.577 · 1.5770 (estimate)
storage temp.: 30 °C · Store below +30°C.
solubility: Solubility Insoluble in water, soluble in ethanol, ether
form: Crystalline Powder
color: Cream to yellow
PH Range: Yellow (11.4) to Orange-red (12.9)
Water Solubility: INSOLUBLE
Merck: 14 · 14,6590
BRN: 388442 · 388442
Exposure limits: 25 mg/m3 · NIOSH: IDLH 25 mg/m3
Major Application: Recording materials, photography, forge-proof security paper
InChI: 1S/C8H6N2O2/c9-6-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5H2
InChIKey: PXNJGLAVKOXITN-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc(CC#N)cc1
CAS DataBase Reference: 555 · 555-21-5(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 86 Q9Q6WOT · 086Q9Q6WOT
NIST Chemistry Reference: 4 · Benzeneacetonitrile, 4-nitro-(555-21-5)
EPA Substance Registry System: 4 · Benzeneacetonitrile, 4-nitro- (555-21-5)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06,GHS07
Signal word: Danger
Hazard statements: 301 · H301+H311+H331-H315-H319-H302-H312-H332
Precautionary statements: 280 h-P309-P310-P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501 · P280h-P309-P310-P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 14 · 14-22-36/37-36-26-24/25
RIDADR: 3439 · 3439
WGK Germany: 3 · 3
RTECS: 1250000 · AM1250000
TSCA: TSCA listed
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29269095 · 29269095
Storage Class: 11 · 11 - Combustible Solids
Toxicity: 50 ivn-mus: · LD50 ivn-mus: 32 mg/kg CSLNX* NX#02093

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 20% (2 of 10) of reports.

Danger

H301 (20%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 10 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationBenzeneacetonitrile, 4-nitro-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 3 (20%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
rtecs: AM1250000
ridadr: 3439
hs_code: 29269095
Toxicity: LD50 ivn-mus: 32 mg/kg CSLNX* NX#02093
risk_code: 20/21/22-36/37/38
Signal word: Danger
Symbol(GHS): GHS06,GHS07
hazard_code: Xn
safety_code: 14-22-36/37-36-26-24/25
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H301+H311+H331-H315-H319-H302-H312-H332
Precautionary statements: P280h-P309-P310-P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501