4'-Chlorovalerophenone

HCID 90686CAS 25017-08-7

Substructure search Find similar structures

Basic information

Standard SMILES: CCCCC(=O)c1ccc(Cl)cc1
InChIKey: XMUGWCSIQUJOFA-UHFFFAOYSA-N
Molecular formula: C11H13ClO
Average molar mass: 196.67 g/mol
Monoisotopic mass: 196.06549272

Names & identifiers

Preferred name: 4'-Chlorovalerophenone
IUPAC: 1-(4-chlorophenyl)pentan-1-one
English name: 4-Chlorovalerophenone
Molecular formula: C11H13ClO
Molecular weight: 196.67

Names & synonyms

4'-Chlorovalerophenonep-CHLOROVALEROPHENONES62TTW9MS5EINECS 246-566-4NSC-76591DTXSID70179717NSC 76591RefChem:506076DTXCID30102208246-566-41-(4-chlorophenyl)pentan-1-one25017-08-7

Show more names

pentan-1-one4'-ChlorofenoneTIMTEC-BB SBB0057744-CHLOROVALEROPHENONE4-chlorophenopentanone4-chlorophenyl pentanonep-Chlorovalerophenone,98%

1-Pentanone, 1-(4-chlorophenyl)-MFCD000187164'-Chloropentanophenone1-(4-Chlorophenyl)-1-pentanoneNSC76591UNII-S62TTW9MS54-Chlorophenyl-1-pentanoneSCHEMBL1356249

Database identifiers

CAS: 25017-08-7
PubChem CID: 90686
DTXSID: DTXSID70179717
UNII: S62TTW9MS5
EC Number: 246-566-4
Nikkaji: J236.030F

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 159

Physicochemical properties

Melting point: 29 · 29-33 °C
Boiling point: 156 °C · 156 °C / 14mmHg
Density: 1.0753 · 1.0753 (rough estimate)
refractive index: 1.5364 · 1.5364 (estimate)
Flash point: 30 °C · 30 °C
storage temp.: Sealed in dry,Room Temperature
form: fused solid
color: Off-white to faint yellow
InChI: InChI=1S/C11H13ClO/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8H,2-4H2,1H3
InChIKey: XMUGWCSIQUJOFA-UHFFFAOYSA-N
SMILES: C(C1=CC=C(Cl)C=C1)(=O)CCCC
CAS DataBase Reference: 25017 · 25017-08-7(CAS DataBase Reference)
FDA UNII: 62 TTW9MS5 · S62TTW9MS5
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 37 · 37/39-26-24/25
RIDADR: 3077 · 3077
HS Code: 29420000 · 29420000

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (90.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.