CAS 51437-00-4 5-Bromo-2-fluorotoluene (HCID 123527)

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Basic information

CAS: 51437-00-4
Standard SMILES: Cc1cc(Br)ccc1F
InChIKey: VXKYOKPNAXNAFU-UHFFFAOYSA-N
Molecular formula: C7H6BrF
Average molar mass: 189.02 g/mol
Monoisotopic mass: 187.96369051

Names & identifiers

Preferred name: 5-Bromo-2-fluorotoluene
IUPAC: 4-bromo-1-fluoro-2-methylbenzene
English name: 5-Bromo-2-fluorotoluene
Molecular formula: C7H6BrF
Molecular weight: 189.02

Names & synonyms

5-Bromo-2-fluorotoluene51437-00-44-Bromo-1-fluoro-2-methylbenzeneEINECS 257-202-9DTXSID90199412RefChem:533225DTXCID20121903257-202-92-Fluoro-5-BromotolueneBenzene, 4-bromo-1-fluoro-2-methyl-MFCD000003434-bromo-1-fluoro-2-methyl-benzene

Show more names

5-Bromo-2-flurotoluene5-BROMO-2-FLUORTOLUENE5-Bromo-2-flourotoluene5-Bromo-2-fluorotoluene 97%5-Bromo-2-fluorotoluene,99%5-Bromo-2-fluorotoluene >5-Bromo-2-fluorotoluene,97%

5-Bromo-2-fluoro-tolueneSCHEMBL13470AC7936SY016326A75842-fluoro-5-bromo-tolueneSCHEMBL1418878SCHEMBL21550073

Database identifiers

CAS: 51437-00-4
PubChem CID: 123527
DTXSID: DTXSID90199412
EC Number: 257-202-9
Nikkaji: J261.722F

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 94.9

Physicochemical properties

Boiling point: 94 · 94-95 °C (50 mmHg)
Density: 1.486 g/mL · 1.486 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.529(lit.)
Flash point: 165 °F · 165 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: Liquid
Specific Gravity: 1.486 · 1.486
color: Clear colorless
Water Solubility: INSOLUBLE
BRN: 2242693 · 2242693
InChI: InChI=1S/C7H6BrF/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3
InChIKey: VXKYOKPNAXNAFU-UHFFFAOYSA-N
SMILES: C1(F)=CC=C(Br)C=C1C
CAS DataBase Reference: 51437 · 51437-00-4(CAS DataBase Reference)
NIST Chemistry Reference: 5 · 5-Bromo-2-fluorotoluene(51437-00-4)

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 46 reports by companies from 6 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
hs_code: 29036990
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: 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 · 2 items

Uses5-Bromo-2-fluorotoluene is used in the preparation of 5-bromo-2-fluorobenzyl bromide via N-bromosuccinimide (NBS) bromination, required for the synthesis of crown bromofluorobenzene and 3-(4-fuoro-3-methylphenyl)acrylamide. It is also used as an intermediates of medicine.

Uses5-Bromo-2-fluorotoluene has been used in the preparation of:5-bromo-2-fluorobenzyl bromide via N-bromosuccinimide (NBS) bromination, required for the synthesis of crown bromofluorobenzene3-(4-fuoro-3-methylphenyl)acrylamide