CAS 1435-51-4 1,3-Dibromo-5-fluorobenzene (HCID 137003)

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Basic information

CAS: 1435-51-4
Standard SMILES: Fc1cc(Br)cc(Br)c1
InChIKey: ASWYHZXKFSLNLN-UHFFFAOYSA-N
Molecular formula: C6H3Br2F
Average molar mass: 253.89 g/mol
Monoisotopic mass: 251.85855252

Names & identifiers

Preferred name: 1,3-Dibromo-5-fluorobenzene
IUPAC: 1,3-dibromo-5-fluorobenzene
English name: 1,3-Dibromo-5-fluorobenzene
Molecular formula: C6H3Br2F
Molecular weight: 253.89

Names & synonyms

1,3-Dibromo-5-fluorobenzene1435-51-4DTXSID50162445RefChem:414269DTXCID5084936670-854-23,5-dibromofluorobenzene3,5-Dibromo-1-fluorobenzeneBenzene, 1,3-dibromo-5-fluoro-MFCD000611191,3-dibromo-5-fluoro-benzene3,5-bromo-1-fluorophenyl

Show more names

3,5-Bromo-1-f1,3-Dibromo-5-fL1,3-Dibromo-5-fluoro3,5-Dibromofluorobenzene 98%3-?dibromo-?5-?fluoro-benzene1,3-Dibromo-5-fluorobenzene>

3,5-dibromo-fluoro-benzene1-fluoro-3,5-dibromobenzeneSCHEMBL4913731,3-dibromo-5- fluorobenzene1,3-Dibromo-5-fluorobenzene, 97%PB47707DS-13056SY020714

Database identifiers

CAS: 1435-51-4
PubChem CID: 137003
DTXSID: DTXSID50162445
EC Number: 670-854-2
Nikkaji: J382.987A

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 87.1

Physicochemical properties

Boiling point: 204 · 204-206 °C/768 mmHg (lit.)
Density: 2.018 g/mL · 2.018 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.577(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
form: clear liquid
color: Colorless to Yellow to Green
Specific Gravity: 2.02 · 2.02
BRN: 2353462 · 2353462
InChI: InChI=1S/C6H3Br2F/c7-4-1-5(8)3-6(9)2-4/h1-3H
InChIKey: ASWYHZXKFSLNLN-UHFFFAOYSA-N
SMILES: C1(Br)=CC(F)=CC(Br)=C1
CAS DataBase Reference: 1435 · 1435-51-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07

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 9 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 CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 3
hs_code: 29039990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 37/39-26
hazard_class: IRRITANT
Hazard statements: H335-H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses1,3-Dibromo-5-fluorobenzene may be used in the preparation of ligand 5-fluoro-1,3-di(2-pyridyl)benzene, by a Stille reaction with 2-(tri-nbutylstannyl)pyridine.

General Description1,3-Dibromo-5-fluorobenzene is an aryl fluorinated building block.