1-(3,5-Dichloro-4-hydroxyphenyl)ethanone

HCID 86920

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Basic information

CAS: 17044-70-1
Standard SMILES: CC(=O)c1cc(Cl)c(O)c(Cl)c1
InChIKey: FXSIZYWHUQEXPC-UHFFFAOYSA-N
Molecular formula: C8H6Cl2O2
Average molar mass: 205.03 g/mol
Monoisotopic mass: 203.97448479

Names & identifiers

Preferred name: 1-(3,5-Dichloro-4-hydroxyphenyl)ethanone
IUPAC: 1-(3,5-dichloro-4-hydroxyphenyl)ethanone
English name: 3',5'-DICHLORO-4'-HYDROXYACETOPHENONE
Molecular formula: C8H6Cl2O2
Molecular weight: 205.04

Names & synonyms

17044-70-11-(3,5-dichloro-4-hydroxyphenyl)ethanone3',5'-Dichloro-4'-hydroxyacetophenone1-(3,5-Dichloro-4-hydroxyphenyl)ethan-1-oneEINECS 241-113-7L8A3DLH5C2DTXSID201688584-acetyl-2,6-dichlorophenolEthanone, 1-(3,5-dichloro-4-hydroxyphenyl)-RefChem:422889DTXCID1091349241-113-7

Show more names

3',5'-Dichloro-4'-hydroacetophenone3,5-Dichloro-4-hydroxyphenylethanone3',5'- Dichloro -4'- hydroacetophenone

3,5-DICHLORO-4-HYDROXYACETOPHENONEMFCD00016421UNII-L8A3DLH5C22,6-dichloro-4-acetylphenolAKOS016007378CS-0196418D50203',5'-Dichloro-4'-hydroxyacetophenone, AldrichCPR

Database identifiers

CAS: 17044-70-1
PubChem CID: 86920
DTXSID: DTXSID20168858
UNII: L8A3DLH5C2
EC Number: 241-113-7
Nikkaji: J318.332G

Properties

Computed structural properties

XLogP: 2.7
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: 162 to · 162.0 to 166.0 °C
Boiling point: 335.5 · 335.5±42.0 °C(Predicted)
Density: 1.43 · 1.430±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, stored under nitrogen
solubility: soluble in Methanol
form: powder to crystal
pka: 5.24 · 5.24±0.23(Predicted)
color: White to Light yellow to Light red
InChI: 1S/C8H6Cl2O2/c1-4(11)5-2-6(9)8(12)7(10)3-5/h2-3,12H,1H3
InChIKey: FXSIZYWHUQEXPC-UHFFFAOYSA-N
SMILES: CC(=O)c1cc(Cl)c(O)c(Cl)c1
FDA UNII: 8 A3DLH5C2 · L8A3DLH5C2
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
Hazard Codes: Xi
Risk Statements: 36 · 36-38
Safety Statements: 26 · 26
WGK Germany: 3 · WGK 3
HS Code: 2914.79 · 2914.79.4000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: WGK 3
hs_code: 2914.79.4000
risk_code: 36-38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
Precautionary statements: P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313