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314-46-5 molecular structure
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2-amino-6-(trifluoromethyl)benzoic acid

ChemBase ID: 10243
Molecular Formular: C8H6F3NO2
Molecular Mass: 205.1339496
Monoisotopic Mass: 205.0350631
SMILES and InChIs

SMILES:
c1ccc(c(c1C(F)(F)F)C(=O)O)N
Canonical SMILES:
OC(=O)c1c(N)cccc1C(F)(F)F
InChI:
InChI=1S/C8H6F3NO2/c9-8(10,11)4-2-1-3-5(12)6(4)7(13)14/h1-3H,12H2,(H,13,14)
InChIKey:
XZBQDBWIRHIZGJ-UHFFFAOYSA-N

Cite this record

CBID:10243 http://www.chembase.cn/molecule-10243.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-6-(trifluoromethyl)benzoic acid
IUPAC Traditional name
2-amino-6-(trifluoromethyl)benzoic acid
Synonyms
6-(Trifluoromethyl)anthranilic acid
2-Carboxy-3-(trifluoromethyl)aniline
3-Amino-2-carboxybenzotrifluoride
2-Amino-6-trifluoromethylbenzoic acid
2-Amino-6-(trifluoromethyl)benzoic acid
2-Amino-6-(trifluoromethyl)benzoic acid
2-氨基-6-(三氟甲基)苯甲酸
CAS Number
314-46-5
MDL Number
MFCD01569538
PubChem SID
160973550
PubChem CID
2778508

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9735456  H Acceptors
H Donor LogD (pH = 5.5) 0.62267876 
LogD (pH = 7.4) -0.9330219  Log P 2.3297513 
Molar Refractivity 43.9883 cm3 Polarizability 15.214322 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>200°C(sub) expand Show data source
130-132.5°C expand Show data source
130-133°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
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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