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6613-44-1 molecular structure
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3,5-dimethylbenzoyl chloride

ChemBase ID: 88253
Molecular Formular: C9H9ClO
Molecular Mass: 168.62016
Monoisotopic Mass: 168.03419259
SMILES and InChIs

SMILES:
O=C(c1cc(cc(c1)C)C)Cl
Canonical SMILES:
ClC(=O)c1cc(C)cc(c1)C
InChI:
InChI=1S/C9H9ClO/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3
InChIKey:
ZJIOBDJEKDUUCI-UHFFFAOYSA-N

Cite this record

CBID:88253 http://www.chembase.cn/molecule-88253.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dimethylbenzoyl chloride
IUPAC Traditional name
3,5-dimethylbenzoyl chloride
Synonyms
5-(Chlorocarbonyl)-m-xylene
5-(Chloroformyl)-m-xylene
3,5-Dimethylbenzoyl chloride
3,5-Dimethylbenzoyl chloride
3,5-二甲基苯甲酰氯
CAS Number
6613-44-1
EC Number
413-010-9
MDL Number
MFCD02313742
PubChem SID
162075238
PubChem CID
81088

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 81088 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1910012  LogD (pH = 7.4) 3.1910012 
Log P 3.1910012  Molar Refractivity 47.2551 cm3
Polarizability 17.599955 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
127°C/20mm expand Show data source
127°C/20mm expand Show data source
Density
1.14 expand Show data source
1.140 expand Show data source
Storage Warning
Corrosive/Moisture Sensitive/Light Sensitive/Store under Argon expand Show data source
Moisture Sensitive expand Show data source
RTECS
DM6636900 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3265 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
II expand Show data source
Risk Statements
34-43 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Hazard statements
H314-H318-H317 expand Show data source
GHS Precautionary statements
P280-P305+P351+P338-P309-P310 expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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