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85373-96-2 molecular structure
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3-bromo-4-(trifluoromethoxy)benzoic acid

ChemBase ID: 97837
Molecular Formular: C8H4BrF3O3
Molecular Mass: 285.0147696
Monoisotopic Mass: 283.92959065
SMILES and InChIs

SMILES:
OC(=O)c1cc(c(cc1)OC(F)(F)F)Br
Canonical SMILES:
Brc1cc(ccc1OC(F)(F)F)C(=O)O
InChI:
InChI=1S/C8H4BrF3O3/c9-5-3-4(7(13)14)1-2-6(5)15-8(10,11)12/h1-3H,(H,13,14)
InChIKey:
FZZJKGGHTKIIIJ-UHFFFAOYSA-N

Cite this record

CBID:97837 http://www.chembase.cn/molecule-97837.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-4-(trifluoromethoxy)benzoic acid
IUPAC Traditional name
3-bromo-4-(trifluoromethoxy)benzoic acid
Synonyms
2-Bromo-4-carboxy-alpha,alpha,alpha-trifluoroanisole
3-Bromo-4-(trifluoromethoxy)benzoic acid 98%
CAS Number
85373-96-2
PubChem SID
162084375
PubChem CID
20274091

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC49212 external link Add to cart Please log in.
Data Source Data ID
PubChem 20274091 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.105621  H Acceptors
H Donor LogD (pH = 5.5) 2.4223135 
LogD (pH = 7.4) 0.7352957  Log P 3.830693 
Molar Refractivity 44.0073 cm3 Polarizability 18.066355 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
126.5-126.7°C expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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