CAS 612-24-8 o-Nitrobenzonitrile (HCID 11922)

Names & identifiers

Preferred name: o-Nitrobenzonitrile
IUPAC: 2-nitrobenzonitrile
English name: 2-Nitrobenzonitrile
Molecular formula: C7H4N2O2
Molecular weight: 148.12

Names & synonyms

2-Nitrobenzonitrile612-24-8o-NitrobenzonitrileBenzonitrile, 2-nitro-o-Cyanonitrobenzene2-CyanonitrobenzeneBENZONITRILE, o-NITRO-DRC6U29FCINSC 1994CCRIS 23262-cyano-1-nitrobenzeneEINECS 210-301-0

Show more names

2-nitro-benzonitrilo-nitro-benzonitrilBenzonitrile,2-nitro-1-Nitro-2-cyanobenzene

AI3-16688NSC-1994NITROBENZONITRILE, 2-DTXSID80210100RefChem:855301Benzonitrile, 2-nitro-(9CI)DTXCID40132591210-301-0

Database identifiers

CAS: 612-24-8
PubChem CID: 11922
DTXSID: DTXSID80210100
UNII: DRC6U29FCI
EC Number: 210-301-0
Nikkaji: J2.994G

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 69.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 200

Physicochemical properties

Melting point: 107 · 107-109 °C (lit.) 108-110 °C
Boiling point: 165 °C · 165 °C (16 mmHg)
Density: 1.4015 · 1.4015 (rough estimate)
refractive index: 1.53 · 1.5300 (estimate)
Flash point: 165 °C/16mm · 165°C/16mm
storage temp.: Sealed in dry,Room Temperature
form: Crystalline Powder
color: Yellow
Water Solubility: Insoluble in water.
BRN: 638987 · 638987
InChI: InChI=1S/C7H4N2O2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H
InChIKey: SWBDKCMOLSUXRH-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=CC=C1[N+]([O-])=O
CAS DataBase Reference: 612 · 612-24-8(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 6 U29FCI · DRC6U29FCI
NIST Chemistry Reference: 2 · 2-Nitrobenzoic acid nitrile(612-24-8)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H332
Precautionary statements: 261 · P261-P264-P270-P271-P301+P312-P304+P340+P312
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/22-36/37/38
Safety Statements: 22 · 22-24/25-36-26
RIDADR: 3276 · 3276
WGK Germany: 3 · 3
RTECS: 4903000 · DI4903000
Hazard Note: Irritant
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29269090 · 29269090

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H311 (11.1%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H332 (88.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P261, P262, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P316, P317, P321, P330, P361+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (88.9%)；Acute Tox. 3 (11.1%)；Acute Tox. 4 (88.9%)

Safety data

wgk: 3
rtecs: DI4903000
ridadr: 3276
hs_code: 29269090
risk_code: 20/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 22-24/25-36-26
hazard_class: 6.1
packing_group: III
Hazard statements: H302+H332
Precautionary statements: P261-P264-P270-P271-P301+P312-P304+P340+P312

Chemistry & industry

Applications · 1 item

UsesET catalysis of Au25 in intramolecular cascade reaction of 2-nitrobenzonitrile, from which 2-amniobenzamide (a precursor of significant pharmaceuticals20,21) is produced with high yield. fluorodenitration of 2-nitrobenzonitrile with Rb18F in DMSO gave an 85% yield of the 18F-labelled benzonitrile after only 20 minutes at 150°C.