1-Nitro-2-phenylethane

HCID 80208

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Basic information

CAS: 6125-24-2
Standard SMILES: O=[N+]([O-])CCc1ccccc1
InChIKey: XAWCLWKTUKMCMO-UHFFFAOYSA-N
Molecular formula: C8H9NO2
Average molar mass: 151.16 g/mol
Monoisotopic mass: 151.06332853

Overview

component of Aniba canelilla essential oil with antinociceptive activity; structure in first source

Names & identifiers

Preferred name: 1-Nitro-2-phenylethane
IUPAC: 2-nitroethylbenzene
English name: 1-(PHENYL) 2-NITROETHANE
Molecular formula: C8H9NO2
Molecular weight: 151.16

Names & synonyms

(2-Nitroethyl)benzene6125-24-22-Nitroethylbenzene1-Nitro-2-phenylethaneDTXSID30210155RefChem:396168DTXCID30132646228-094-0Benzene, (2-nitroethyl)-1-(PHENYL) 2-NITROETHANE1-(2-nitroethyl)benzeneMFCD00210449

Show more names

PHENYLNITROETHANEnitrophenyl ethaneBenzene,(2-nitroethyl)-,cas:6125-24-2

NSC238541-phenyl-2-nitroethane2-phenylnitroethane3-nitroethylbenzeneEINECS 228-094-0NSC 238542-nitro-ethyl-benzene2-Phenyl-1-nitro-ethane

Database identifiers

CAS: 6125-24-2
PubChem CID: 80208
DTXSID: DTXSID30210155
ChEMBL: CHEMBL4572176
EC Number: 228-094-0
Nikkaji: J227.307A

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 125

Physicochemical properties

Melting point: 56 · 56-58℃
Boiling point: 250 ℃ · 250℃
Density: 1.122 g/cm3 · 1.122 g/cm3 (25℃)
refractive index: 1.527 · 1.5270 (589.3 nm 20℃)
storage temp.: 2 · 2-8°C
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly)
form: Oil
pka: 8.13 · 8.13±0.10(Predicted)
color: Colourless
Odor: flower spice
InChI: InChI=1S/C8H9NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey: XAWCLWKTUKMCMO-UHFFFAOYSA-N
SMILES: C1(CC[N+]([O-])=O)=CC=CC=C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319-H302
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, 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. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H335-H315-H319-H302
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Chemistry & industry

Applications

Uses1-(Phenyl) 2-nitroethane has been mentioned in connection with perfume raw materials, and since it could be made readily available, it has been considered for perfumery purposes.