2-Bromo-2',4'-difluoroacetophenone

HCID 2774185CAS 102429-07-2

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Basic information

Standard SMILES: O=C(CBr)c1ccc(F)cc1F
InChIKey: CSGDTHXBRAAOHV-UHFFFAOYSA-N
Molecular formula: C8H5BrF2O
Average molar mass: 235.02 g/mol
Monoisotopic mass: 233.94918332

Overview

See also: 2-Brom-2',4'-difluoracetophenon (annotation moved to).

Names & identifiers

Preferred name: 2-Bromo-2',4'-difluoroacetophenone
IUPAC: 2-bromo-1-(2,4-difluorophenyl)ethanone
English name: 2-Bromo-2',4'-difluoroacetophenone
Molecular formula: C8H5BrF2O
Molecular weight: 235.03

Names & synonyms

2-Bromo-2',4'-difluoroacetophenoneDTXSID00378933RefChem:1062436DTXCID00329960102429-07-22-bromo-1-(2,4-difluorophenyl)ethanone2,4-Difluorophenacyl bromide2-bromo-1-(2,4-difluorophenyl)ethan-1-one2',4'-Difluorophenacyl bromideEthanone, 2-bromo-1-(2,4-difluorophenyl)-MFCD001428222-Bromo-1-(2,4-difluoro-phenyl)-ethanone

Show more names

2-bromo-2',4'-difL2-Bromo-2',4'-difluoNicotinamide Impurity 82Posaconazole Impurity 1982,4-Difluorophenacylbromide98%α-bromo-2,4-fluoroacetophenone2-BroMo-2,4-difluoroonacetophene

starbld0016520SCHEMBL962932SCHEMBL296699852',4'-Difluorophenacyl bromide;CSGDTHXBRAAOHV-UHFFFAOYSA-NSBB065035TD13242-bromo-2',4'-difluoro-acetophenone

Database identifiers

CAS: 102429-07-2
PubChem CID: 2774185
DTXSID: DTXSID00378933
Nikkaji: J654.682J

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 174

Physicochemical properties

Melting point: 31 · 31-35 °C(lit.)
Boiling point: 246.1 · 246.1±25.0 °C(Predicted)
Density: 1.648 · 1.648±0.06 g/cm3(Predicted)
Flash point: 124 °F · 124 °F
storage temp.: 30 °C · Store below +30°C.
form: Low Melting Solid
color: White
Sensitive: Lachrymatory
InChI: 1S/C8H5BrF2O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3H,4H2
InChIKey: CSGDTHXBRAAOHV-UHFFFAOYSA-N
SMILES: Fc1ccc(c(F)c1)C(=O)CBr
CAS DataBase Reference: 102429 · 102429-07-2(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS05
Signal word: Danger
Hazard statements: 228 · H228-H314
Precautionary statements: 210 · P210-P240-P260-P280-P303+P361+P353-P305+P351+P338
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: F,C
Risk Statements: 11 · 11-22-34
Safety Statements: 16 · 16-26-36/37/39-45
RIDADR: 2925 · UN 2925 4.1/PG 2
WGK Germany: 3 · 3
Hazard Note: Flammable/Corrosive/Lachrymatory
HazardClass: 4.1 · 4.1
PackingGroup: II
HS Code: 2914790090 · 2914790090
Storage Class: 4.1 B · 4.1B - Flammable solid hazardous materials
Hazard Classifications: 1 Skin · Flam. Sol. 1Skin Corr. 1B
Limited Quantities: 1 Kg · 1.0 Kg (2.2 lbs)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 2925 4.1/PG 2
hs_code: 2914790090
risk_code: 11-22-34
Signal word: Danger
Symbol(GHS): GHS02,GHS05
hazard_code: F,C
hazard_note: Flammable/Corrosive/Lachrymatory
safety_code: 16-26-36/37/39-45
hazard_class: 4.1
Storage Class: 4.1B - Flammable solid hazardous materials
packing_group: II
Hazard statements: H228-H314
Limited Quantities: 1.0 Kg (2.2 lbs)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Flam. Sol. 1Skin Corr. 1B
Precautionary statements: P210-P240-P260-P280-P303+P361+P353-P305+P351+P338