CAS 2887-72-1 1-(3,5-Dibromo-4-hydroxyphenyl)ethan-1-one (HCID 76158)

Names & identifiers

Preferred name: 1-(3,5-Dibromo-4-hydroxyphenyl)ethan-1-one
IUPAC: 1-(3,5-dibromo-4-hydroxyphenyl)ethanone
English name: 3',5'-Dibromo-4'-hydroxyacetophenone
Molecular formula: C8H6Br2O2
Molecular weight: 293.94

Names & synonyms

1-(3,5-Dibromo-4-hydroxyphenyl)ethan-1-oneEINECS 220-750-4DTXSID70183071NSC 41698RefChem:422885DTXCID80105562220-750-42887-72-13',5'-Dibromo-4'-hydroxyacetophenone1-(3,5-dibromo-4-hydroxyphenyl)ethanone3,5-dibromo-4-hydroxyacetophenoneMFCD00075779

Show more names

AKOS BC-15233,5-Dibromo-p-hydroxyhypnone3,5-dibrom0-4-hydroxyacetophenone3'',5''-Dibromo-4''-hydroxyacetophenoe3',5'-Dibromo-4'-hydroxyacetophenone>1-(3,5-DibroMo-4-hydroxyphenyl)ethanone

Ethanone, 1-(3,5-dibromo-4-hydroxyphenyl)-NSC-416981-acetyl-3,5-dibromo-4-hydroxybenzene2,6-dibromo-4-acetylphenolNSC41698BD3UAE9GSQSCHEMBL1191399SCHEMBL29175300

Database identifiers

CAS: 2887-72-1
PubChem CID: 76158
DTXSID: DTXSID70183071
UNII: BD3UAE9GSQ
EC Number: 220-750-4
Nikkaji: J306.810B

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 172

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 182 · 182-187 °C(lit.)
Boiling point: 337.7 · 337.7±42.0 °C(Predicted)
Density: 1.936 · 1.936±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, stored under nitrogen
solubility: very faint turbidity in hot Methanol
form: powder to crystal
pka: 5.11 · 5.11±0.23(Predicted)
color: White to Almost white
InChI: 1S/C8H6Br2O2/c1-4(11)5-2-6(9)8(12)7(10)3-5/h2-3,12H,1H3
InChIKey: ZNWPTJSBHHIXLJ-UHFFFAOYSA-N
SMILES: CC(=O)c1cc(Br)c(O)c(Br)c1
CAS DataBase Reference: 2887 · 2887-72-1(CAS DataBase Reference)
FDA UNII: 3 UAE9GSQ · BD3UAE9GSQ
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H314
Precautionary statements: 260 · P260-P270-P280-P301+P312-P303+P361+P353-P305+P351+P338
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: C,Xi
Risk Statements: 22 · 22-34
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 1759 · UN 1759 8/PG 3
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 2914790090 · 2914790090
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 4 OralSkin · Acute Tox. 4 OralSkin Corr. 1B

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (95.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, 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. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (95.1%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 1759 8/PG 3
hs_code: 2914790090
risk_code: 22-34
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: C,Xi
hazard_note: Irritant
safety_code: 26-36/37/39-45
Storage Class: 8A - Combustible corrosive hazardous materials
Hazard statements: H302-H314
Hazard Classifications: Acute Tox. 4 OralSkin Corr. 1B
Precautionary statements: P260-P270-P280-P301+P312-P303+P361+P353-P305+P351+P338

Chemistry & industry

Applications

Uses3′,5′-Dibromo-4′-hydroxyacetophenone (3,5-dibromo-4-hydroxyacetophenone) can be obtained from 4-hydroxyacetophenone, via bromination by N-bromosuccinimide in the presence of LiClO4-SiO2.

General Description3′,5′-Dibromo-4′-hydroxyacetophenone (3,5-dibromo-4-hydroxyacetophenone) can be obtained from 4-hydroxyacetophenone, via bromination by N-bromosuccinimide in the presence of LiClO4-SiO2.