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135564-61-3 molecular structure
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2-fluoro-5-methylbenzoyl chloride

ChemBase ID: 180069
Molecular Formular: C8H6ClFO
Molecular Mass: 172.5840432
Monoisotopic Mass: 172.00912071
SMILES and InChIs

SMILES:
C(=O)(c1c(ccc(c1)C)F)Cl
Canonical SMILES:
Cc1ccc(c(c1)C(=O)Cl)F
InChI:
InChI=1S/C8H6ClFO/c1-5-2-3-7(10)6(4-5)8(9)11/h2-4H,1H3
InChIKey:
WVRZOPWHCFDYSQ-UHFFFAOYSA-N

Cite this record

CBID:180069 http://www.chembase.cn/molecule-180069.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-fluoro-5-methylbenzoyl chloride
IUPAC Traditional name
2-fluoro-5-methylbenzoyl chloride
Synonyms
2-Fluoro-5-methylbenzoyl chloride
2-Fluoro-5-methylbenzoyl chloride
2-氟-5-甲基苯甲酰氯
CAS Number
135564-61-3
21900-39-0
MDL Number
MFCD04973776
PubChem SID
164235979
PubChem CID
7018048

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7018048 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8202817  LogD (pH = 7.4) 2.8202817 
Log P 2.8202817  Molar Refractivity 42.4303 cm3
Polarizability 15.582878 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
1.5335 expand Show data source
Storage Warning
Moisture Sensitive 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 expand Show data source
Safety Statements
20-26-36/37/39-45 expand Show data source
TSCA Listed
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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