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161622-14-6 molecular structure
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4-bromo-3-(trifluoromethyl)benzoic acid

ChemBase ID: 68603
Molecular Formular: C8H4BrF3O2
Molecular Mass: 269.0153696
Monoisotopic Mass: 267.93467603
SMILES and InChIs

SMILES:
C(=O)(c1cc(c(cc1)Br)C(F)(F)F)O
Canonical SMILES:
OC(=O)c1ccc(c(c1)C(F)(F)F)Br
InChI:
InChI=1S/C8H4BrF3O2/c9-6-2-1-4(7(13)14)3-5(6)8(10,11)12/h1-3H,(H,13,14)
InChIKey:
GPBPFDPENZHCPR-UHFFFAOYSA-N

Cite this record

CBID:68603 http://www.chembase.cn/molecule-68603.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-3-(trifluoromethyl)benzoic acid
IUPAC Traditional name
4-bromo-3-(trifluoromethyl)benzoic acid
Synonyms
4-Bromo-3-(trifluoromethyl)benzoic acid
2-Bromo-5-carboxybenzotrifluoride
4-Bromo-3-(trifluoromethyl)benzoic acid
4-溴-3-(三氟甲基)苯甲酸
CAS Number
161622-14-6
MDL Number
MFCD08459288
PubChem SID
162034333
PubChem CID
24721390

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9082952  H Acceptors
H Donor LogD (pH = 5.5) 1.679729 
LogD (pH = 7.4) 0.06814393  Log P 3.2774298 
Molar Refractivity 46.9107 cm3 Polarizability 17.239985 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)
Hydrophobicity(logP)
3.837 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Light Sensitive/Air Sensitive 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
95% expand Show data source
95+% expand Show data source
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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