CAS 85118-00-9 2-(Bromomethyl)-1,3-difluorobenzene (HCID 581435)

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Basic information

CAS: 85118-00-9
Standard SMILES: Fc1cccc(F)c1CBr
InChIKey: LSXJPJGBWSZHTM-UHFFFAOYSA-N
Molecular formula: C7H5BrF2
Average molar mass: 207.01 g/mol
Monoisotopic mass: 205.9542687

Names & identifiers

Preferred name: 2-(Bromomethyl)-1,3-difluorobenzene
IUPAC: 2-(bromomethyl)-1,3-difluorobenzene
English name: 2,6-Difluorobenzyl bromide
Molecular formula: C7H5BrF2
Molecular weight: 207.02

Names & synonyms

2,6-Difluorobenzyl bromide85118-00-92-(Bromomethyl)-1,3-difluorobenzeneBenzene, 2-(bromomethyl)-1,3-difluoro-FNK4D2QCW3EINECS 285-652-6LSXJPJGBWSZHTM-UHFFFAOYSA-DTXSID10234238RefChem:459906DTXCID10156729285-652-6InChI=1/C7H5BrF2/c8-4-5-6(9)2-1-3-7(5)10/h1-3H,4H2

Show more names

TIMTEC-BB SBB0065642,6-Difluorobenzyl bDifluorobenzylbroMid2，6-Diflurobenzylbromide2,6-difluorabenzyl broMideα-bromo-2,6-difluorotolueneà-bromo-2,6-difluorotolueneA-BROMO-2,6-DIFLUOROTOLUENE2,6-Difluorobenzylbromide98%

2,6-Difluorobenzylbromidealpha-Bromo-2,6-difluorotolueneMFCD000003292-(bromomethyl)-1,3-difluoro-benzene2-Bromomethyl-1,3-difluorobenzeneUNII-FNK4D2QCW32,6-diflourobenzyl bromide2,6-Difluoro-benzyl bromide

Database identifiers

CAS: 85118-00-9
PubChem CID: 581435
DTXSID: DTXSID10234238
UNII: FNK4D2QCW3
EC Number: 285-652-6
Nikkaji: J307.994E

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 97.8

Physicochemical properties

Melting point: 52 · 52-55 °C(lit.)
Boiling point: 184.9 · 184.9±25.0 °C(Predicted)
Density: 1 · 1,6 g/cm3
refractive index: 1.5256 · 1.5256 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: soluble in Methanol
form: Crystalline Powder
color: Almost white to light beige
Sensitive: Lachrymatory
BRN: 2083943 · 2083943
InChI: InChI=1S/C7H5BrF2/c8-4-5-6(9)2-1-3-7(5)10/h1-3H,4H2
InChIKey: LSXJPJGBWSZHTM-UHFFFAOYSA-N
SMILES: C1(F)=CC=CC(F)=C1CBr
CAS DataBase Reference: 85118 · 85118-00-9(CAS DataBase Reference)
FDA UNII

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 56 reports by companies from 8 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 2 items

Status: Active Update: 15-03-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/27902

Benzene, 2-(bromomethyl)-1,3-difluoro-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

F: 10-19-21
PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 29039990
risk_code: 34-36
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
hazard_note: Corrosive/Lachrymatory
safety_code: 26-36/37/39-45-25-27
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group

Chemistry & industry

Applications · 1 item

Uses2,6-Difluorobenzyl bromide has been used:as reagent in alkylation of the quinazoline-2-thioxo-4-onein the synthesis of 1,3,5-triazine-2,4,6-trionesin the preparation of new classes of inhibitors of bovine viral diarrhea virus (as a surrogate virus for hepatitis C virus)