4-(Difluoromethoxy)benzonitrile

HCID 2736990

Notes Reactions

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Basic information

CAS: 90446-25-6
Standard SMILES: N#Cc1ccc(OC(F)F)cc1
InChIKey: OGMOYCCCAFJQKI-UHFFFAOYSA-N
Molecular formula: C8H5F2NO
Average molar mass: 169.13 g/mol
Monoisotopic mass: 169.03392022

Names & identifiers

Preferred name: 4-(Difluoromethoxy)benzonitrile
IUPAC: 4-(difluoromethoxy)benzonitrile
English name: 4-(Difluoromethoxy)benzonitrile
Molecular formula: C8H5F2NO
Molecular weight: 169.13

Names & synonyms

4-(difluoromethoxy)benzonitrile90446-25-6DTXSID50920380RefChem:515841DTXCID601349291670-827-5MFCD00085006SCHEMBL9328871-Cyano-4-(difluoromethoxy)benzeneCK1058STK3130774-(difluoromethoxy)benzenecarbonitrile

Show more names

AKOS B018635ART-CHEM-BB B018635Benzonitrile, 4-(difluoromethoxy)-4-(Difluoromethoxy)benzonitrile98%4-(Difluoromethoxy)benzonitrile 98%4-Cyano-alpha,alpha-difluoroanisole, 4-Cyanophenyl difluoromethyl ether

AS-18825SY032268CS-0094686D4955EN300-07860Z559288024-Cyanophenyl difluoromethyl ether4-difluoromethoxybenzonitrile

Database identifiers

CAS: 90446-25-6
PubChem CID: 2736990
DTXSID: DTXSID50920380
EC Number: 670-827-5
Nikkaji: J870.272A

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 33 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 179

Physicochemical properties

Melting point: 40 · 40-42
Boiling point: 245 ℃ · 245℃
Density: 1.26 · 1.26
Flash point: 102 ℃ · 102℃
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: soluble in Methanol
form: powder to lump to clear liquid
color: White or Colorless to Orange to Green
CAS DataBase Reference: 90446 · 90446-25-6(CAS DataBase Reference)
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301+H311+H331-H315-H319
Precautionary statements: 501 · P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405
Hazard Codes: T
RIDADR: 3439 · UN 3439 6.1/PG III
HazardClass: TOXIC
PackingGroup: III
HS Code: 2926907090 · 2926907090
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301+H311+H331 (33.3%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (66.7%)

Safety data

ridadr: UN 3439 6.1/PG III
hs_code: 2926907090
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: T
hazard_class: TOXIC
packing_group: III
Hazard statements: H301+H311+H331-H315-H319
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405