CAS 40877-19-8 4-Chloro-4'-methoxybutyrophenone (HCID 96414)

Substructure search Find similar structures

Basic information

CAS: 40877-19-8
Standard SMILES: COc1ccc(C(=O)CCCCl)cc1
InChIKey: NGBTWDPPZFGUAY-UHFFFAOYSA-N
Molecular formula: C11H13ClO2
Average molar mass: 212.67 g/mol
Monoisotopic mass: 212.06040734

Names & identifiers

Preferred name: 4-Chloro-4'-methoxybutyrophenone
IUPAC: 4-chloro-1-(4-methoxyphenyl)butan-1-one
English name: 4-Chloro-4'-methoxybutyrophenone
Molecular formula: C11H13ClO2
Molecular weight: 212.67

Names & synonyms

4-Chloro-4'-methoxybutyrophenoneEINECS 255-125-5DTXSID50193855NSC 73121RefChem:521395DTXCID90116346255-125-540877-19-84-chloro-1-(4-methoxyphenyl)butan-1-oneMFCD000189954-chloro-1-(4-methoxyphenyl)-1-butanone1-Butanone, 4-chloro-1-(4-methoxyphenyl)-

Show more names

TIMTEC-BB SBB003419LABOTEST-BB LT01147753γ-Chloro-4-Methoxy butyrophenoneGAMMA-CHLORO-P-METHOXYBUTYROPHENONE4-Chloro-4'-methoxybutyrophenone,98%

NSC-73121NSC731213-Chloropropyl 4-methoxyphenyl ketoneGAMMA-CHLORO-4-METHOXYBUTYROPHENONEChloropmethoxybutyrophenoneNCIOpen2_003784SCHEMBL3193154-Chloro-4-Methoxybutyrophenone

Database identifiers

CAS: 40877-19-8
PubChem CID: 96414
DTXSID: DTXSID50193855
UNII: 75J6G927RQ
EC Number: 255-125-5
Nikkaji: J267.304E

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 5
Heavy atoms: 14
Formal charge: 0
Complexity: 174

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 32 · 32-35 °C(lit.)
Boiling point: 159 · 159-163°C 2mm
Density: 1.1437 · 1.1437 (rough estimate)
refractive index: 1.458 · 1.4580 (estimate)
Flash point: 159 · 159-163°C/2mm
BRN: 880054 · 880054
CAS DataBase Reference: 40877 · 40877-19-8(CAS DataBase Reference)
Symbol(GHS): 5 · GHS05
Signal word: Warning
Hazard statements: 402 · H402
Precautionary statements: 501 · P501-P273
Hazard Codes: C
Risk Statements: 34 · 34

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.