2-Bromo-1,4-difluorobenzene (HCID 67862)

Names & identifiers

Preferred name: 2-Bromo-1,4-difluorobenzene
IUPAC: 2-bromo-1,4-difluorobenzene
English name: 1-Bromo-2,5-difluorobenzene
Molecular formula: C6H3BrF2
Molecular weight: 192.99

Names & synonyms

2-Bromo-1,4-difluorobenzeneDTXSID50192949EINECS 206-920-0NSC 10250RefChem:465820DTXCID40115440206-920-01-Bromo-2,5-difluorobenzene399-94-02,5-DifluorobromobenzeneMFCD00000345Benzene, 2-bromo-1,4-difluoro-

Show more names

2-Bromo-1,4-difL1-Bromo-2,5-difluoro2-Brom-1,4-difluorbenzol1,4-Difluoro-2-bromobenzene2,5-Difluorobromobenzene 98%1-Bromo-2,5-difluorobenzene98%

2-bromo-1,4-difluoro-benzene2,5-difluoro-1-bromobenzene2-Bromo-1,4-difluorobenzene, 98%NSC-10250Z299596112BCP18574NSC10250FT-0607445

Database identifiers

CAS: 399-94-0
PubChem CID: 67862
DTXSID: DTXSID50192949
UNII: U82UU94PVP
EC Number: 206-920-0
Nikkaji: J149.704I

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 97.1

Physicochemical properties

Melting point: 31 °C · −31 °C(lit.)
Boiling point: 58 · 58-59 °C20 mm Hg(lit.)
Density: 1.708 g/mL · 1.708 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.508(lit.)
Flash point: 149 °F · 149 °F
storage temp.: Sealed in dry,Room Temperature
form: clear liquid
Specific Gravity: 1.708 · 1.708
color: Colorless to Light yellow to Light orange
Water Solubility: Insoluble
BRN: 1680893 · 1680893
InChI: InChI=1S/C6H3BrF2/c7-5-3-4(8)1-2-6(5)9/h1-3H
InChIKey: XCRCSPKQEDMVBO-UHFFFAOYSA-N
SMILES: C1(F)=CC=C(F)C=C1Br
CAS DataBase Reference: 399 · 399-94-0(CAS DataBase Reference)
FDA UNII: 82 UU94PVP · U82UU94PVP
NIST Chemistry Reference: 2 · Benzene, 2-bromo-1,4-difluoro-(399-94-0)
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,F,Xn
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39-2637/39-37/39
RIDADR: 2922 · UN 2922
WGK Germany: 3 · 3
Hazard Note: Flammable
HazardClass: IRRITANT, FLAMMABLE
HS Code: 29039990 · 29039990
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 (98%): 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 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (98%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 2922
hs_code: 29039990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,F,Xn
hazard_note: Flammable
safety_code: 26-36/37/39-2637/39-37/39
hazard_class: IRRITANT, FLAMMABLE
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

Uses2-Bromo-1,4-difluorobenzene has been used in the preparation of 1,4-difluoroanthraquinone, a precursor to ametantrone.

General DescriptionLithiation of 2-bromo-1,4-difluorobenzene in the presence of lithium diisopropylamide (LDA) in THF-hexane, butyllithium in diethyl ether-hexane and butyllithium in THF-hexane has been reported.