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80277-51-6 molecular structure
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3-chloro-4-fluorobenzoyl fluoride

ChemBase ID: 97289
Molecular Formular: C7H3ClF2O
Molecular Mass: 176.5479264
Monoisotopic Mass: 175.98404884
SMILES and InChIs

SMILES:
Clc1cc(ccc1F)C(=O)F
Canonical SMILES:
FC(=O)c1ccc(c(c1)Cl)F
InChI:
InChI=1S/C7H3ClF2O/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H
InChIKey:
DPTKNPFAROLZMD-UHFFFAOYSA-N

Cite this record

CBID:97289 http://www.chembase.cn/molecule-97289.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-4-fluorobenzoyl fluoride
IUPAC Traditional name
3-chloro-4-fluorobenzoyl fluoride
Synonyms
3-Chloro-4-fluorobenzoyl fluoride 98%
CAS Number
80277-51-6
MDL Number
MFCD01861136
PubChem SID
162083900
PubChem CID
19850498

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 19850498 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6233158  LogD (pH = 7.4) 2.6233158 
Log P 2.6233158  Molar Refractivity 37.5589 cm3
Polarizability 13.751463 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Corrosive expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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