2-Nitro-1-phenylethanone

HCID 94833

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Basic information

CAS: 614-21-1
Standard SMILES: O=C(C[N+](=O)[O-])c1ccccc1
InChIKey: JTWHVBNYYWFXSI-UHFFFAOYSA-N
Molecular formula: C8H7NO3
Average molar mass: 165.15 g/mol
Monoisotopic mass: 165.04259308

Names & identifiers

Preferred name: 2-Nitro-1-phenylethanone
IUPAC: 2-nitro-1-phenylethanone
English name: Benzoylnitromethane
Molecular formula: C8H7NO3
Molecular weight: 165.15

Names & synonyms

614-21-12-Nitro-1-phenylethanone2-nitro-1-phenylethan-1-oneDTXSID80870622RefChem:477138DTXCID20818326628-782-4BenzoylnitromethaneEthanone, 2-nitro-1-phenyl-alpha-NitroacetophenoneMFCD00010218NSC 4509

Show more names

AKOS B022283BenzoylnitroMethane 98%Benzoylnitromethane,98%Nitromethylphenyl ketone1-Phenyl-2-nitroethanoneBenzoylnitromethane, GC 98%

NSC4509Alpha-nitro acetophenoneNSC-4509.alpha.-NitroacetophenoneBenzoylnitromethane, 98%2-nitro-1-phenyl-ethanoneCS-0204473F87430

Database identifiers

CAS: 614-21-1
PubChem CID: 94833
DTXSID: DTXSID80870622
UNII: 84QH76NP4C
EC Number: 628-782-4
Nikkaji: J96.167A

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 62.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 179

Physicochemical properties

Melting point: 105 · 105-107 °C (lit.)
Boiling point: 292.97 °C · 292.97°C (rough estimate)
Density: 1.345 · 1.3450 (rough estimate)
refractive index: 1.5468 · 1.5468 (estimate)
storage temp.: 2 · 2-8°C
form: Liquid
pka: 5.37 · 5.37±0.29(Predicted)
color: Clear colorless or yellow to red to brown
InChI: 1S/C8H7NO3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2
InChIKey: JTWHVBNYYWFXSI-UHFFFAOYSA-N
SMILES: [O-][N+](=O)CC(=O)c1ccccc1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319
Precautionary statements: 264 · P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
HS Code: 29147000 · 29147000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2

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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, 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.