4-Chloro-4'-isopropylbutyrophenone

HCID 98744CAS 70289-38-2

Substructure search Find similar structures

Basic information

Standard SMILES: CC(C)c1ccc(C(=O)CCCCl)cc1
InChIKey: BGOQEVLEIPPQID-UHFFFAOYSA-N
Molecular formula: C13H17ClO
Average molar mass: 224.72 g/mol
Monoisotopic mass: 224.0967929

Names & identifiers

Preferred name: 4-Chloro-4'-isopropylbutyrophenone
IUPAC: 4-chloro-1-(4-propan-2-ylphenyl)butan-1-one
English name: 4-Chloro-1-[4-(1-methylethyl)phenyl]-1-butanone
Molecular formula: C13H17ClO
Molecular weight: 224.73

Names & synonyms

70289-38-24-Chloro-4'-isopropylbutyrophenone4-CHLORO-1-[4-(1-METHYLETHYL)PHENYL]-1-BUTANONESZY13PY3ZIEINECS 274-544-4NSC-163136DTXSID40220543NSC 1631363-CHLOROPROPYL 4-ISOPROPYLPHENYL KETONE1-BUTANONE, 4-CHLORO-1-(4-(1-METHYLETHYL)PHENYL)-4-Chloro-1-(4-(1-methylethyl)phenyl)-1-butanone1-Butanone, 4-chloro-1-[4-(1-methylethyl)phenyl]-

Show more names

γ-Chloro-p-isopropylbutyrophenone4-Chloro-4'-isopropyl-butyrophenone(Fexofenadine Int.)

RefChem:521394DTXCID70143034274-544-44-chloro-1-(4-isopropylphenyl)butan-1-one4-chloro-1-(4-propan-2-ylphenyl)butan-1-oneMFCD000189984-chloro-1-(4-isopropylphenyl)-1-butanone4-chloro-1-[4-(propan-2-yl)phenyl]butan-1-one

Database identifiers

CAS: 70289-38-2
PubChem CID: 98744
DTXSID: DTXSID40220543
UNII: SZY13PY3ZI
EC Number: 274-544-4
Nikkaji: J288.917J

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 5
Heavy atoms: 15
Formal charge: 0
Complexity: 193

Physicochemical properties

Boiling point: 337.9 · 337.9±25.0 °C(Predicted)
Density: 1.043 · 1.043±0.06 g/cm3(Predicted)
FDA UNII: 13 PY3ZI · SZY13PY3ZI
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.