CAS 31736-73-9 4'-Bromo-3-chloropropiophenone (HCID 95790)

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Basic information

CAS: 31736-73-9
Standard SMILES: O=C(CCCl)c1ccc(Br)cc1
InChIKey: SYWQQEVHZPPLNQ-UHFFFAOYSA-N
Molecular formula: C9H8BrClO
Average molar mass: 247.51 g/mol
Monoisotopic mass: 245.94470466

Names & identifiers

Preferred name: 4'-Bromo-3-chloropropiophenone
IUPAC: 1-(4-bromophenyl)-3-chloropropan-1-one
English name: 4'-BROMO-3-CHLOROPROPIOPHENONE
Molecular formula: C9H8BrClO
Molecular weight: 247.52

Names & synonyms

4'-Bromo-3-chloropropiophenoneEINECS 250-784-5NSC 36071RefChem:506002250-784-531736-73-91-(4-bromophenyl)-3-chloropropan-1-oneMFCD00018979SCHEMBL1980328DTXSID709536754-(3-Chloropropanoyl)bromobenzeneAC-16321

Show more names

Bupropion Impurity 45P-BROMO-3-CHLOROPROPIOPHENONE3-chloro-4-bromopropiophenone4'-Bromo-β-chloropropiophenone4-BROMO-BETA-CHLOROPROPIOPHENONE4,4-diphenyloxazolidine-2,5-dione

1-(4-Bromo-phenyl)-3-chloro-propan-1-one4-Bromo-3-Chloropropiophenone1-Propanone, 1-(4-bromophenyl)-3-chloro-4-bromophenyl 2-chloroethyl ketoneNSC360711-(4-bromophenyl)-3-chloro-1-propanone3-chloro-4'-bromopro2-Cyclopenten-1-one, 2,4,4,5-tetramethyl-

Database identifiers

CAS: 31736-73-9
PubChem CID: 95790
DTXSID: DTXSID70953675
EC Number: 250-784-5
Nikkaji: J278.180H

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 153

Physicochemical properties

Melting point: 54 · 54-59 °C(lit.)
Boiling point: 333.8 · 333.8±27.0 °C(Predicted)
Density: 1.5182 · 1.5182 (rough estimate)
vapor pressure: 0.016 Pa · 0.016Pa at 25℃
refractive index: 1.5963 · 1.5963 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
form: powder
color: White
Water Solubility: 36 mg/L · 36mg/L at 20℃
BRN: 1944367 · 1944367
InChI: 1S/C9H8BrClO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5-6H2
InChIKey: SYWQQEVHZPPLNQ-UHFFFAOYSA-N
SMILES: ClCCC(=O)c1ccc(Br)cc1
LogP: 3.2 at · 3.2 at 22℃
CAS DataBase Reference: 31736 · 31736-73-9(CAS DataBase Reference)

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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 16-02-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32094

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: UN1759
hs_code: 2914790090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
REACH Registrations: Inactive
Hazard Classifications

Chemistry & industry

Applications · 2 items

Uses4′-Bromo-3-chloropropiophenone, a halogenated propiophenone derivative, is also known as 1-(4-bromophenyl)-3-chloro-1-propanone. Its molecular geometry has been studied based on density functional theory (DFT) calculations, FTIR and FT Raman spectra.

General Description4′-Bromo-3-chloropropiophenone, a halogenated propiophenone derivative, is also known as 1-(4-bromophenyl)-3-chloro-1-propanone. Its molecular geometry has been studied based on density functional theory (DFT) calculations, FTIR and FT Raman spectra.