CAS 345-24-4 1-Bromo-2,4-difluoro-5-nitrobenzene (HCID 223078)

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Basic information

CAS: 345-24-4
Standard SMILES: O=[N+]([O-])c1cc(Br)c(F)cc1F
InChIKey: OOUUWURPSUSDTD-UHFFFAOYSA-N
Molecular formula: C6H2BrF2NO2
Average molar mass: 237.99 g/mol
Monoisotopic mass: 236.92369684

Names & identifiers

Preferred name: 1-Bromo-2,4-difluoro-5-nitrobenzene
IUPAC: 1-bromo-2,4-difluoro-5-nitrobenzene
English name: 1-Bromo-2,4-difluoro-5-nitrobenzene
Molecular formula: C6H2BrF2NO2
Molecular weight: 237.99

Names & synonyms

345-24-41-bromo-2,4-difluoro-5-nitrobenzeneDTXSID30278831RefChem:75042DTXCID10229987675-203-65-Bromo-2,4-difluoronitrobenzeneBenzene, 1-bromo-2,4-difluoro-5-nitro-MFCD001291662,4-Difluoro-5-nitrobroMobenzeneNSC102385-bromo-2,4-difluoro-1-nitrobenzene

Show more names

AURORA KA-7912BUTTPARK 89\07-60MCH-1 antagonist 24-DIFLUORO-5-NITROBENZENE2,4-Difluoro-5-BroMonitrobenzene5-Bromo-2,4-difluoronitrobenzene 98%

SCHEMBL73351-bromo-2,4-difluoro-5-nitro-benzeneBenzene, 1-?bromo-?2,?4-?difluoro-?5-?nitro-7X-0836FT-0631992SCHEMBL29663529NSC-10238SBB054202

Database identifiers

CAS: 345-24-4
PubChem CID: 223078
DTXSID: DTXSID30278831
EC Number: 675-203-6

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 187

Physicochemical properties

Melting point: 19 °C · 19°C(lit.)
Boiling point: 85 °C · 85°C 0,4mm
Density: 1.89 · 1.890±0.06 g/cm3(Predicted)
refractive index: 1.558 to · 1.5580 to 1.5620
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: powder to lump to clear liquid
color: White or Colorless to Light yellow
InChI: InChI=1S/C6H2BrF2NO2/c7-3-1-6(10(11)12)5(9)2-4(3)8/h1-2H
InChIKey: OOUUWURPSUSDTD-UHFFFAOYSA-N
SMILES: C1(Br)=CC([N+]([O-])=O)=C(F)C=C1F
CAS DataBase Reference: 345 · 345-24-4(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (25%): 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)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (25%)

Safety data

wgk: WGK 3
hs_code: 2904990090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H319-H335-H315
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Chemistry & industry

Applications · 1 item

Uses1-Bromo-2,4-difluoro-5-nitrobenzene is a nitrobenzene derivative containing fluorine and bromine atom substituents. It can be used as a pharmaceutical intermediate for the preparation of novel N2-phenylpyrimidine-2,4-diamine compounds showing effective inhibition of EGFR mutations, and thus can be effectively used in the treatment of EGFR-mutated cancers.