1-(4'-Bromo(1,1'-biphenyl)-4-yl)ethan-1-one

HCID 79806

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Basic information

CAS: 5731-01-1
Standard SMILES: CC(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIKey: UUVKNCRMWPNBNM-UHFFFAOYSA-N
Molecular formula: C14H11BrO
Average molar mass: 275.14 g/mol
Monoisotopic mass: 273.99932707

Names & identifiers

Preferred name: 1-(4'-Bromo(1,1'-biphenyl)-4-yl)ethan-1-one
IUPAC: 1-[4-(4-bromophenyl)phenyl]ethanone
English name: 4-Acetyl-4'-bromobiphenyl
Molecular formula: C14H11BrO
Molecular weight: 275.14

Names & synonyms

EINECS 227-236-91-(4'-Bromo(1,1'-biphenyl)-4-yl)ethan-1-oneDTXSID40205931NSC 580591-(4'-bromo[1,1'-biphenyl]-4-yl)ethan-1-oneRefChem:424140DTXCID70128422227-236-94-Acetyl-4'-bromobiphenyl5731-01-11-(4'-Bromo-[1,1'-biphenyl]-4-yl)ethanone4'-(4-Bromophenyl)acetophenone

Show more names

1-(4'-Bromo-[1,1'-biphenyl]-4-yl)ethan-1-oneAKOS BAR-2458AcetylbromodiphenylTIMTEC-BB SBB0058894-ACETYL-4'-BROMODIPHENYL4-bromo-4'-acetylbiphenyl4-(4-BROMOPHENYL)ACETOPHENONE

1-[4-(4-bromophenyl)phenyl]ethanoneEthanone, 1-(4'-bromo[1,1'-biphenyl]-4-yl)-MFCD001432421-{4'-bromo-[1,1'-biphenyl]-4-yl}ethan-1-oneNSC58059Acetophenone, 4'-(p-bromophenyl)-NSC-580594'-Bromo-4-acetylbiphenyl

Database identifiers

CAS: 5731-01-1
PubChem CID: 79806
DTXSID: DTXSID40205931
UNII: MNW39Q228J
EC Number: 227-236-9
Nikkaji: J225.121C

Properties

Computed structural properties

XLogP: 4.7
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 235

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical structure

Physicochemical properties

Melting point: 129 · 129-133 °C(lit.)
Boiling point: 372.1 · 372.1±17.0 °C(Predicted)
Density: 1.359 · 1.359±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Toluene
form: powder to crystal
color: White to Orange to Green
BRN: 2048590 · 2048590
InChI: InChI=1S/C14H11BrO/c1-10(16)11-2-4-12(5-3-11)13-6-8-14(15)9-7-13/h2-9H,1H3
InChIKey: UUVKNCRMWPNBNM-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=C(C2=CC=C(Br)C=C2)C=C1)C
CAS DataBase Reference: 5731 · 5731-01-1(CAS DataBase Reference)
FDA UNII: 39 Q228J · MNW39Q228J
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS09
Signal word: Warning
Hazard statements: 319 · H319-H411
Precautionary statements: 273 · P273-P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,N
Risk Statements: 36 · 36-51/53
Safety Statements: 26 · 26-36-61-24/25-22
RIDADR: 3077 · UN 3077 9/PG 3
WGK Germany: 3 · 3
HS Code: 2914790090 · 2914790090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Eye · Aquatic Chronic 2Eye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P273, P280, P305+P351+P338, P337+P317, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesEye Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: UN 3077 9/PG 3
hs_code: 2914790090
risk_code: 36-51/53
Signal word: Warning
Symbol(GHS): GHS07,GHS09
hazard_code: Xi,N
safety_code: 26-36-61-24/25-22
Storage Class: 11 - Combustible Solids
Hazard statements: H319-H411
Hazard Classifications: Aquatic Chronic 2Eye Irrit. 2
Precautionary statements: P273-P305+P351+P338

Chemistry & industry

Applications

Uses4-Acetyl-4'-bromobiphenyl is mainly used as a reagent for experimental organic synthesis or reactions, including substitution reactions or the synthesis and polymerisation of biphenyl derivatives.