CAS 706-08-1 1-Fluoro-4-(2-nitroethenyl)benzene (HCID 98399)

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Basic information

CAS: 706-08-1
Standard SMILES: O=[N+]([O-])C=Cc1ccc(F)cc1
InChIKey: VRFSQVFSQAYHRU-UHFFFAOYSA-N
Molecular formula: C8H6FNO2
Average molar mass: 167.14 g/mol
Monoisotopic mass: 167.03825665

Names & identifiers

Preferred name: 1-Fluoro-4-(2-nitroethenyl)benzene
IUPAC: 1-fluoro-4-(2-nitroethenyl)benzene
English name: 1-Fluoro-4-(2-nitrovinyl)benzene
Molecular formula: C8H6FNO2
Molecular weight: 167.14

Names & synonyms

1-fluoro-4-(2-nitroethenyl)benzeneDTXSID401296866RefChem:432821DTXCID201727097706-08-14-Fluoro-beta-nitrostyreneSCHEMBL102630VRFSQVFSQAYHRU-UHFFFAOYSA-N1-fluoro-4-(2-nitro-vinyl)-benzene1-Fluro-4-(2-nitro-vinyl)-benzeneDB-071372F2189-0016

Show more names

Nsc121154p-fluoro-B2-nitrostyrene4-Fluoro-nitrostyrene4-FLUORO-B-NITROSTYRENEβ-Nitro-4-fluorostyrene4-Fluoro-β-nitrostyrenep-fluoro-β-nitrostyrene4-FLUORO-SS-NITROSTYRENEp-fluoro-beta-nitrostyrene

1-Fluoro-4-(2-nitrovinyl)benzene, 1-Fluoro-4-(2-nitroethenyl)benzene

Database identifiers

CAS: 706-08-1
PubChem CID: 98399
DTXSID: DTXSID401296866
EC Number: 211-891-2

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 180

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 100 · 100-102 °C
Boiling point: 254.5 · 254.5±15.0 °C(Predicted)
Density: 1.276 · 1.276±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
form: Crystalline Solid
color: Pale yellow
Water Solubility: Slightly soluble in water.
BRN: 2208372 · 2208372
InChI: 1S/C8H6FNO2/c9-8-3-1-7(2-4-8)5-6-10(11)12/h1-6H/b6-5+
InChIKey: VRFSQVFSQAYHRU-UHFFFAOYSA-N
SMILES: [O-][N+](=O)\C=C\c1ccc(F)cc1
CAS DataBase Reference: 706 · 706-08-1(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.