1-(5-Bromo-2-hydroxyphenyl)propan-1-one

HCID 736409CAS 17764-93-1

Substructure search Find similar structures

Basic information

Standard SMILES: CCC(=O)c1cc(Br)ccc1O
InChIKey: NDXLYRKTHTZXRC-UHFFFAOYSA-N
Molecular formula: C9H9BrO2
Average molar mass: 229.07 g/mol
Monoisotopic mass: 227.97859163

Names & identifiers

Preferred name: 1-(5-Bromo-2-hydroxyphenyl)propan-1-one
IUPAC: 1-(5-bromo-2-hydroxyphenyl)propan-1-one
English name: 5'-Bromo-2'-hydroxypropiophenone 97
Molecular formula: C9H9BrO2
Molecular weight: 229.07

Names & synonyms

1-(5-bromo-2-hydroxyphenyl)propan-1-one1-(5-bromo-2-hydroxyphenyl)-1-propanoneDTXSID70938967RefChem:426245DTXCID50136748217764-93-15'-Bromo-2'-hydroxypropiophenoneMFCD002185771-Propanone, 1-(5-bromo-2-hydroxyphenyl)-4-Bromo-2-propanoylphenol5-bromo-2-hydroxypropiophenone5/'-BROMO-2/'-HYDROXYPROPIOPHENONE 97

Show more names

5‘-Bromo-2’-hydroxypropiophene5'-Bromo-2'-hydroxypropiophenone >5'-Bromo-2'-hydroxypropiophenone 975′-Bromo-2′-hydroxypropiophenone, CAS 17764-93-11-(5-Bromo-2-hydroxyphenyl)propan-1-one - [B93501]JRH-01104, 1-(5-Bromo-2-hydroxyphenyl)propan-1-one, 97%

5'-Bromo-2'-hydroxypropiophenone, 97%1-Propanone,1-(5-bromo-2-hydroxyphenyl)-1-(5-bromanyl-2-oxidanyl-phenyl)propan-1-oneSCHEMBL2375910SCHEMBL11468209NDXLYRKTHTZXRC-UHFFFAOYSA-N5''-Bromo-2''-hydroxypropiophenoneAKOS001044564

Database identifiers

CAS: 17764-93-1
PubChem CID: 736409
DTXSID: DTXSID70938967
EC Number: 626-337-9
Nikkaji: J2.228.292A

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 170

Physicochemical properties

Melting point: 78 · 78-79°C
Boiling point: 156 °C/21mmHg · 156°C/21mmHg(lit.)
Density: 1.506 · 1.506±0.06 g/cm3(Predicted)
storage temp.: RT, stored under nitrogen
pka: 7.68 · 7.68±0.48(Predicted)
form: powder to crystal
color: White to Light yellow to Light orange
InChI: 1S/C9H9BrO2/c1-2-8(11)7-5-6(10)3-4-9(7)12/h3-5,12H,2H2,1H3
InChIKey: NDXLYRKTHTZXRC-UHFFFAOYSA-N
SMILES: CCC(=O)c1cc(Br)ccc1O
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301-H319
Precautionary statements: 301 · P301+P310-P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xn
Risk Statements: 22 · 22
RIDADR: 2811 · UN 2811 6.1/PG 3
WGK Germany: 3 · 3
HS Code: 2914500090 · 2914500090
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 Oral · Acute Tox. 3 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, 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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (97.6%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 2914500090
risk_code: 22
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xn
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H301-H319
Hazard Classifications: Acute Tox. 3 Oral
Precautionary statements: P301+P310-P305+P351+P338

Chemistry & industry

Preparation methods · 1 item

PreparationPreparation by Fries rearrangement of 4-bromophenyl propionate with aluminium chloride at 165° for 1 h (97%), at 150–160° for 30 min or at 120° for 30–40 min (80%) Preparation by bromination of o-hydroxypropiophenone with bromine in 80% aqueous acetic acid at r.t. (66%) Also obtained by acylation of p-bromophenol with propionic acid in the presence of boron trifluoride in a sealed tube at 120° for 1 h (59%).