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37074-39-8 molecular structure
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1-(4-chloro-3-methylphenyl)ethan-1-one

ChemBase ID: 140517
Molecular Formular: C9H9ClO
Molecular Mass: 168.62016
Monoisotopic Mass: 168.03419259
SMILES and InChIs

SMILES:
Cc1cc(ccc1Cl)C(=O)C
Canonical SMILES:
CC(=O)c1ccc(c(c1)C)Cl
InChI:
InChI=1S/C9H9ClO/c1-6-5-8(7(2)11)3-4-9(6)10/h3-5H,1-2H3
InChIKey:
XOIGZLJCLDWTQH-UHFFFAOYSA-N

Cite this record

CBID:140517 http://www.chembase.cn/molecule-140517.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-chloro-3-methylphenyl)ethan-1-one
IUPAC Traditional name
1-(4-chloro-3-methylphenyl)ethanone
Synonyms
4'-Chloro-3'-methylacetophenone
1-(4-Chloro-3-methylphenyl)ethanone
4′-Chloro-3′-methylacetophenone
4-氯-3-甲基苯乙酮
4′-氯-3′-甲基苯乙酮
CAS Number
37074-39-8
MDL Number
MFCD00045172
Beilstein Number
774639
PubChem SID
162234761
PubChem CID
592743

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 592743 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.082891  H Acceptors
H Donor LogD (pH = 5.5) 2.6483593 
LogD (pH = 7.4) 2.6483593  Log P 2.6483593 
Molar Refractivity 46.3068 cm3 Polarizability 17.69291 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
104-105 °C/0.4 mmHg expand Show data source
104-105°C/0.4mm expand Show data source
Flash Point
>110 °C expand Show data source
>110°C(230°F) expand Show data source
>230 °F expand Show data source
Density
1.15 expand Show data source
1.150 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.555 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/38 expand Show data source
41 expand Show data source
Safety Statements
26-37 expand Show data source
26-39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
P280-P305+P351+P338-P302+P352-P321-P362-P332+P313 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
75% expand Show data source
95+% expand Show data source
tech. 75%, remainder 3'-chloro-4'-methylacetophenone expand Show data source
Grade
technical grade expand Show data source
Empirical Formula (Hill Notation)
C9H9ClO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 673153 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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