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886496-99-7 molecular structure
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2-[3-chloro-5-(trifluoromethyl)phenyl]acetic acid

ChemBase ID: 288202
Molecular Formular: C9H6ClF3O2
Molecular Mass: 238.5909496
Monoisotopic Mass: 238.00084177
SMILES and InChIs

SMILES:
O=C(O)Cc1cc(C(F)(F)F)cc(Cl)c1
Canonical SMILES:
OC(=O)Cc1cc(Cl)cc(c1)C(F)(F)F
InChI:
InChI=1S/C9H6ClF3O2/c10-7-2-5(3-8(14)15)1-6(4-7)9(11,12)13/h1-2,4H,3H2,(H,14,15)
InChIKey:
VEEZRFPBIRDYOE-UHFFFAOYSA-N

Cite this record

CBID:288202 http://www.chembase.cn/molecule-288202.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-chloro-5-(trifluoromethyl)phenyl]acetic acid
IUPAC Traditional name
[3-chloro-5-(trifluoromethyl)phenyl]acetic acid
Synonyms
2-(3-Chloro-5-(trifluoromethyl)phenyl)acetic acid
3-Chloro-5-(trifluoromethyl)phenylacetic acid
3-氯-5-(三氟甲基)苯乙酸
CAS Number
886496-99-7
MDL Number
MFCD04115851
PubChem SID
180673733
PubChem CID
3797627

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3797627 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3286107  H Acceptors
H Donor LogD (pH = 5.5) 0.937217 
LogD (pH = 7.4) -0.32699487  Log P 3.0928872 
Molar Refractivity 48.1441 cm3 Polarizability 17.833855 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
125-127°C 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
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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