CAS 53631-18-8 3-Fluorophenacyl bromide (HCID 2737451)

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Basic information

CAS: 53631-18-8
Standard SMILES: O=C(CBr)c1cccc(F)c1
InChIKey: ITAQNNGDCNFGID-UHFFFAOYSA-N
Molecular formula: C8H6BrFO
Average molar mass: 217.03 g/mol
Monoisotopic mass: 215.95860513

Names & identifiers

Preferred name: 3-Fluorophenacyl bromide
IUPAC: 2-bromo-1-(3-fluorophenyl)ethanone
English name: 2-Bromo-1-(3-fluorophenyl)ethan-1-one
Molecular formula: C8H6BrFO
Molecular weight: 217.04

Names & synonyms

3-Fluorophenacyl bromideRefChem:501987628-038-953631-18-82-Bromo-1-(3-fluorophenyl)ethan-1-one2-bromo-1-(3-fluorophenyl)ethanone2-Bromo-3'-fluoroacetophenoneMFCD00109756ETHANONE, 2-BROMO-1-(3-FLUOROPHENYL)-DTXSID60372073AKOS0002108912-bromo-1-(3-fluoro-phenyl)-ethanone

Show more names

ethan-1-oneBUTTPARK 35\01-523-Fluorophenacylbromide95%2-Bromo-1-(3-fluorophenyl)3-Fluorophenacyl bromide 95%3-Fluorophenacyl bromide ,97%ALPHA-BROMO-3-FLUOROACETOPHENONE2-Bromo-3'-fluoroacetophenone 97%

UPCMLD0ENAT5442570:001SY031402EN300-14918Z111411220AM90108A7802SCHEMBL167913SCHEMBL29520207

Database identifiers

CAS: 53631-18-8
PubChem CID: 2737451
DTXSID: DTXSID60372073
EC Number: 628-038-9
Nikkaji: J1.806.742K

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 149

Physicochemical properties

Melting point: 34 · 34-35
Boiling point: 76 °C · 76°C 0,09mm
Density: 1.568 · 1.568±0.06 g/cm3(Predicted)
Flash point: 110 °C · 110 °C
storage temp.: 2 · 2-8°C
form: solid
color: Faint to light yellow
Sensitive: Lachrymatory
InChI: InChI=1S/C8H6BrFO/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4H,5H2
InChIKey: ITAQNNGDCNFGID-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=CC(F)=C1)CBr
CAS DataBase Reference: 53631 · 53631-18-8(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (93%): 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 43 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 (93%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: UN 3335
hs_code: 29147000
risk_code: 36/37/38-34
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: C,Xi
hazard_note: Corrosive/Lachrymatory/Keep Cold
safety_code: 26-36/37/39-45-27
hazard_class: LACHRYMATOR, CORROSIVE
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3