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52938-96-2 molecular structure
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5-(4-bromophenyl)furan-2-carboxylic acid

ChemBase ID: 121617
Molecular Formular: C11H7BrO3
Molecular Mass: 267.07548
Monoisotopic Mass: 265.95785608
SMILES and InChIs

SMILES:
o1c(ccc1c1ccc(cc1)Br)C(=O)O
Canonical SMILES:
Brc1ccc(cc1)c1ccc(o1)C(=O)O
InChI:
InChI=1S/C11H7BrO3/c12-8-3-1-7(2-4-8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)
InChIKey:
MYPDSPQSFHXXTF-UHFFFAOYSA-N

Cite this record

CBID:121617 http://www.chembase.cn/molecule-121617.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-bromophenyl)furan-2-carboxylic acid
IUPAC Traditional name
5-(4-bromophenyl)furan-2-carboxylic acid
Synonyms
5-(4-bromophenyl)furan-2-carboxylic acid
5-(4-Bromophenyl)-2-furoic acid
5-(4-溴苯基)-2-糠酸
CAS Number
52938-96-2
MDL Number
MFCD00194276
PubChem SID
24880435
162215970
PubChem CID
741099

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 741099 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 58.3416 cm3 Polarizability 23.279055 Å3
Polar Surface Area 50.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 3.1394627 
H Acceptors H Donor
LogD (pH = 5.5) 0.6931076  LogD (pH = 7.4) -0.4284436 
Log P 3.0270545 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
205-209 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C11H7BrO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 568295 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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