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261763-38-6 molecular structure
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2,3-difluoro-4-methylbenzoyl chloride

ChemBase ID: 8987
Molecular Formular: C8H5ClF2O
Molecular Mass: 190.5745064
Monoisotopic Mass: 189.9996989
SMILES and InChIs

SMILES:
c1c(c(c(c(c1)C(=O)Cl)F)F)C
Canonical SMILES:
ClC(=O)c1ccc(c(c1F)F)C
InChI:
InChI=1S/C8H5ClF2O/c1-4-2-3-5(8(9)12)7(11)6(4)10/h2-3H,1H3
InChIKey:
IHRMSSGDXMQPBA-UHFFFAOYSA-N

Cite this record

CBID:8987 http://www.chembase.cn/molecule-8987.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-difluoro-4-methylbenzoyl chloride
IUPAC Traditional name
2,3-difluoro-4-methylbenzoyl chloride
Synonyms
2,3-Difluoro-4-methylbenzoyl chloride
2,3-Difluoro-p-toluoyl chloride
2,3-Difluoro-4-methylbenzoyl chloride
2,3-二氟-4-甲基苯甲酰氯
CAS Number
261763-38-6
MDL Number
MFCD01631645
PubChem SID
160972294
PubChem CID
2774144

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2774144 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9629836  LogD (pH = 7.4) 2.9629836 
Log P 2.9629836  Molar Refractivity 42.6467 cm3
Polarizability 15.410674 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)
Refractive Index
1.522 expand Show data source
1.5220 expand Show data source
Storage Warning
CORROSIVE expand Show data source
Corrosive expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3265 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
8 expand Show data source
Packing Group
II expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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