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453566-14-8 molecular structure
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3-bromo-5-cyanobenzoic acid

ChemBase ID: 141676
Molecular Formular: C8H4BrNO2
Molecular Mass: 226.02686
Monoisotopic Mass: 224.94254037
SMILES and InChIs

SMILES:
c1c(cc(cc1C(=O)O)Br)C#N
Canonical SMILES:
N#Cc1cc(Br)cc(c1)C(=O)O
InChI:
InChI=1S/C8H4BrNO2/c9-7-2-5(4-10)1-6(3-7)8(11)12/h1-3H,(H,11,12)
InChIKey:
QJJKUQVSSJSXLJ-UHFFFAOYSA-N

Cite this record

CBID:141676 http://www.chembase.cn/molecule-141676.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-5-cyanobenzoic acid
IUPAC Traditional name
3-bromo-5-cyanobenzoic acid
Synonyms
3-Bromo-5-cyanobenzoic acid
3-溴-5-氰基苯甲酸
CAS Number
453566-14-8
MDL Number
MFCD09261037
PubChem SID
162235910
PubChem CID
21942542

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
702978 external link Add to cart Please log in.
Data Source Data ID
PubChem 21942542 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.736018  H Acceptors
H Donor LogD (pH = 5.5) 0.4916702 
LogD (pH = 7.4) -1.0349241  Log P 2.2556775 
Molar Refractivity 46.6586 cm3 Polarizability 17.469812 Å3
Polar Surface Area 61.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
182-187 °C 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 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C8H4BrNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 702978 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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