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850156-39-7 molecular structure
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2-chloro-3-(trifluoromethyl)benzoyl chloride

ChemBase ID: 100619
Molecular Formular: C8H3Cl2F3O
Molecular Mass: 243.0100296
Monoisotopic Mass: 241.95130474
SMILES and InChIs

SMILES:
O=C(c1c(c(ccc1)C(F)(F)F)Cl)Cl
Canonical SMILES:
ClC(=O)c1cccc(c1Cl)C(F)(F)F
InChI:
InChI=1S/C8H3Cl2F3O/c9-6-4(7(10)14)2-1-3-5(6)8(11,12)13/h1-3H
InChIKey:
PKEMXTIVOBWBNO-UHFFFAOYSA-N

Cite this record

CBID:100619 http://www.chembase.cn/molecule-100619.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-3-(trifluoromethyl)benzoyl chloride
IUPAC Traditional name
2-chloro-3-(trifluoromethyl)benzoyl chloride
Synonyms
2-Chloro-3-(chlorocarbonyl)benzotrifluoride
2-Chloro-3-(trifluoromethyl)benzoyl chloride 98%
CAS Number
850156-39-7
MDL Number
MFCD04115830
PubChem SID
162087880
PubChem CID
3827633

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 3827633 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6460516  LogD (pH = 7.4) 3.6460516 
Log P 3.6460516  Molar Refractivity 47.9512 cm3
Polarizability 17.482626 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
33-35°C expand Show data source
Boiling Point
224°C expand Show data source
Storage Warning
Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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