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24287-95-4 molecular structure
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2-bromothiophene-3-carboxylic acid

ChemBase ID: 88483
Molecular Formular: C5H3BrO2S
Molecular Mass: 207.04512
Monoisotopic Mass: 205.90371234
SMILES and InChIs

SMILES:
s1ccc(c1Br)C(=O)O
Canonical SMILES:
OC(=O)c1ccsc1Br
InChI:
InChI=1S/C5H3BrO2S/c6-4-3(5(7)8)1-2-9-4/h1-2H,(H,7,8)
InChIKey:
RVSXMPCELBYUSF-UHFFFAOYSA-N

Cite this record

CBID:88483 http://www.chembase.cn/molecule-88483.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromothiophene-3-carboxylic acid
IUPAC Traditional name
2-bromothiophene-3-carboxylic acid
Synonyms
2-Bromo-3-carboxythiophene
2-Bromo-3-thenoic acid
2-Bromothiophene-3-carboxylic acid
2-Bromo-3-thiophenecarboxylic acid
2-BroMo-3-thiophenecarboxylic acid
2-溴-3-噻吩羧酸
CAS Number
24287-95-4
MDL Number
MFCD05865213
PubChem SID
162075429
24882912
PubChem CID
12320971

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4572217  H Acceptors
H Donor LogD (pH = 5.5) 0.3132583 
LogD (pH = 7.4) -1.0417062  Log P 2.3460193 
Molar Refractivity 37.2027 cm3 Polarizability 14.542069 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
178-182 °C(lit.) expand Show data source
178-182°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36-43 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H317-H319 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C5H3BrO2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 638129 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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