CAS 83594-83-6 1,3-Difluoro-5-isocyanatobenzene (HCID 2779282)

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Basic information

CAS: 83594-83-6
Standard SMILES: O=C=Nc1cc(F)cc(F)c1
InChIKey: WUCCJYOIAJTFFQ-UHFFFAOYSA-N
Molecular formula: C7H3F2NO
Average molar mass: 155.1 g/mol
Monoisotopic mass: 155.01827016

Names & identifiers

Preferred name: 1,3-Difluoro-5-isocyanatobenzene
IUPAC: 1,3-difluoro-5-isocyanatobenzene
English name: 3,5-DIFLUOROPHENYLISOCYANATE
Molecular formula: C7H3F2NO
Molecular weight: 155.1

Names & synonyms

1,3-difluoro-5-isocyanatobenzeneRefChem:414417625-928-983594-83-63,5-Difluorophenyl isocyanate3,5-DifluorophenylisocyanateMFCD020936933,5-difluoro-1-isocyanatobenzene1,3-difluoro-5-isocyanato-benzene1-isocyanato-3,5-difluorobenzeneBENZENE, 1,3-DIFLUORO-5-ISOCYANATO-3,5-difluorophenyl-isocyanate

Show more names

ZINC02389320516562_ALDRICH3,5-Difluorophenyl isocyanate 97%Benzene,1,3-difluoro-5-isocyanato-Benzene, 1,3-difluoro-5-isocyanato- (9CI)1,3-difluoro-5-isocyanatobenzene(SALTDATA: FREE)

SCHEMBL159581DTXSID40381365WUCCJYOIAJTFFQ-UHFFFAOYSA-N1-isocyanato-3,5-difluoro benzeneALBB-003021BBL037647GEO-01060STK502541

Database identifiers

CAS: 83594-83-6
PubChem CID: 2779282
DTXSID: DTXSID40381365
EC Number: 625-928-9

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 29.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 169

Physicochemical properties

Boiling point: 159 °C · 159 °C(lit.)
Density: 1.31 g/mL · 1.31 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.493(lit.)
Flash point: 130 °F · 130 °F
storage temp.: 2 · 2-8°C
form: solid
color: Colourless liquid
Sensitive: Moisture Sensitive/Lachrymatory
InChI: 1S/C7H3F2NO/c8-5-1-6(9)3-7(2-5)10-4-11/h1-3H
InChIKey: WUCCJYOIAJTFFQ-UHFFFAOYSA-N
SMILES: Fc1cc(F)cc(c1)N=C=O
CAS DataBase Reference: 83594 · 83594-83-6
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 2 · GHS02,GHS07,GHS08
Signal word: Danger
Hazard statements: 226 · H226-H302-H312-H315-H319-H332-H334-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.