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319457-34-6 molecular structure
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2-acetyl-3,6-difluorobenzoic acid

ChemBase ID: 96984
Molecular Formular: C9H6F2O3
Molecular Mass: 200.1389464
Monoisotopic Mass: 200.02850049
SMILES and InChIs

SMILES:
O=C(c1c(c(ccc1F)F)C(=O)C)O
Canonical SMILES:
OC(=O)c1c(F)ccc(c1C(=O)C)F
InChI:
InChI=1S/C9H6F2O3/c1-4(12)7-5(10)2-3-6(11)8(7)9(13)14/h2-3H,1H3,(H,13,14)
InChIKey:
IHGWIRJWNPNDTJ-UHFFFAOYSA-N

Cite this record

CBID:96984 http://www.chembase.cn/molecule-96984.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-acetyl-3,6-difluorobenzoic acid
IUPAC Traditional name
2-acetyl-3,6-difluorobenzoic acid
Synonyms
2-Acetyl-3,6-difluorobenzoic acid
2-Acetyl-3,6-difluorobenzoic acid
2-乙酰基-3,6-二氟苯甲酸
CAS Number
319457-34-6
EC Number
None
MDL Number
MFCD00800682
PubChem SID
162083618
PubChem CID
2769396

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2769396 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.048166  H Acceptors
H Donor LogD (pH = 5.5) -0.9446042 
LogD (pH = 7.4) -1.9947075  Log P 1.4738802 
Molar Refractivity 44.1498 cm3 Polarizability 16.032497 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
83-88°C expand Show data source
83-88°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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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