CAS 25372-03-6 Benzonitrile, p-imidazol-1-yl- (HCID 135744)

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Basic information

CAS: 25372-03-6
Standard SMILES: N#Cc1ccc(-n2ccnc2)cc1
InChIKey: GYFGZFJGMRRTTP-UHFFFAOYSA-N
Molecular formula: C10H7N3
Average molar mass: 169.18 g/mol
Monoisotopic mass: 169.06399724

Names & identifiers

Preferred name: Benzonitrile, p-imidazol-1-yl-
IUPAC: 4-imidazol-1-ylbenzonitrile
English name: 4-(1H-Imidazol-1-yl)benzonitrile
Molecular formula: C10H7N3
Molecular weight: 169.18

Names & synonyms

25372-03-61-(4-Cyanophenyl)imidazolep-Imidazol-1-ylbenzonitrileBenzonitrile, p-imidazol-1-yl-DTXSID70180020RefChem:566244DTXCID80102511680-186-34-(1H-imidazol-1-yl)benzonitrile4-imidazol-1-ylbenzonitrile4-(imidazol-1-yl)benzonitrile4-(1-Imidazolyl)benzonitrile

Show more names

140179BUTTPARK 96\50-661-(4-Cyanophenyl)imidazole >4-(1H-Imidazol-1-yl)benzonitrileBenzonitrile, 4-(1H-imidazol-1-yl)-4-(1H-Imidazol-1-yl)benzonitrile,97%

MFCD001271474-(1H-Imidazol-1-yl)benzenecarbonitrile4-imidazolylbenzenecarbonitrile4-imidazol-1-yl-benzonitrileBionet2_0015354-(1-imidazolyl)-benzonitrileSCHEMBL1009532SCHEMBL1900336

Database identifiers

CAS: 25372-03-6
PubChem CID: 135744
DTXSID: DTXSID70180020
EC Number: 680-186-3
Nikkaji: J648.459J

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 41.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 209

Physicochemical properties

Melting point: 151 · 151-153 °C
Boiling point: 358.1 · 358.1±25.0 °C(Predicted)
Density: 1.13 · 1.13±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 4.85 · 4.85±0.10(Predicted)
color: White to Light yellow to Light orange
CAS DataBase Reference: 25372 · 25372-03-6(CAS DataBase Reference)
Symbol(GHS): 6 · GHS06,GHS07
Signal word: Danger
Hazard statements: 301 · H301+H311+H331-H315-H319
Precautionary statements: 261 · 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
Hazard Codes: Xn
Risk Statements

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]；H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (100%)；Acute Tox. 3 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 3 (100%)

Safety data

ridadr: 3276
hs_code: 2933299090
risk_code: 20/21/22
Signal word: Danger
Symbol(GHS): GHS06,GHS07
hazard_code: Xn
safety_code: 36/37
hazard_class: IRRITANT
packing_group: III
Hazard statements: H301+H311+H331-H315-H319
Precautionary statements: 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