CAS 2265-94-3 1,3-Difluoro-5-nitrobenzene (HCID 75272)

Names & identifiers

Preferred name: 1,3-Difluoro-5-nitrobenzene
IUPAC: 1,3-difluoro-5-nitrobenzene
English name: 3,5-Difluoronitrobenzene
Molecular formula: C6H3F2NO2
Molecular weight: 159.09

Names & synonyms

3,5-Difluoronitrobenzene1,3-Difluoro-5-nitrobenzene2265-94-3NSC-10260AUQBBDWDLJSKMI-UHFFFAOYSA-EINECS 218-867-027ZN24954JDTXSID30177193NSC 10260RefChem:72666DTXCID7099684218-867-0

Show more names

3,5-Difluoronitroben3,5-DifluornitrobenzeneFlurbiprofen Impurity 1793,5-Difluoronitrobenzene>3,5-Difluoro-1-nitrobenzene3,5-Difluoronitrobenzene 99%3,5-Difluoronitrobenzene ,98%

AUQBBDWDLJSKMI-UHFFFAOYSA-NInChI=1/C6H3F2NO2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3HBenzene, 1,3-difluoro-5-nitro-1,3-difluoro-5-nitro-benzene1-nitro-3,5-difluorobenzene3,5-difluoro-1-nitrobenzeneMFCD00012142NSC10260

Database identifiers

CAS: 2265-94-3
PubChem CID: 75272
DTXSID: DTXSID30177193
UNII: 27ZN24954J
EC Number: 218-867-0
Nikkaji: J213.153F

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 149

Experimental & physicochemical properties

LogP2.03

Physicochemical properties

Melting point: 17 °C · 17 °C (lit.)
Boiling point: 176 · 176-177 °C (lit.)
Density: 1.407 g/mL · 1.407 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.499(lit.)
RTECS: 5712000 · CZ5712000
Flash point: 165 °F · 165 °F
storage temp.: 2 · 2-8°C
form: clear liquid
color: Light yellow to Yellow to Orange
Specific Gravity: 1.407 · 1.407
Stability: Stable. Combustible. Incompatible with strong oxidizing agents, strong bases.
InChI: 1S/C6H3F2NO2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H
InChIKey: AUQBBDWDLJSKMI-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1cc(F)cc(F)c1
CAS DataBase Reference: 2265 · 2265-94-3(CAS DataBase Reference)
FDA UNII: 27 ZN24954J · 27ZN24954J
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
RIDADR: 3265 · UN 3265
WGK Germany: 3 · 3
Hazard Note: Irritant
HazardClass: IRRITANT, IRRITANT-HARMFUL
HS Code: 29049090 · 29049090
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 3265
hs_code: 29049090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
hazard_class: IRRITANT, IRRITANT-HARMFUL
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses3,5-Difluoronitrobenzene has been used to improve thermal stability of immobilized porcine pancrease lipase.

General DescriptionMolecular structure of 3,5-difluoronitrobenzene was studied by gas-phase electron diffraction, MP2 ab initio and by B3LYP density functional calculations.