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5537-71-3 molecular structure
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3-(1-cyanoethyl)benzoic acid

ChemBase ID: 68433
Molecular Formular: C10H9NO2
Molecular Mass: 175.18396
Monoisotopic Mass: 175.06332853
SMILES and InChIs

SMILES:
C(=O)(c1cc(ccc1)C(C)C#N)O
Canonical SMILES:
N#CC(c1cccc(c1)C(=O)O)C
InChI:
InChI=1S/C10H9NO2/c1-7(6-11)8-3-2-4-9(5-8)10(12)13/h2-5,7H,1H3,(H,12,13)
InChIKey:
IRYIYPWRXROPSX-UHFFFAOYSA-N

Cite this record

CBID:68433 http://www.chembase.cn/molecule-68433.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1-cyanoethyl)benzoic acid
IUPAC Traditional name
3-(1-cyanoethyl)benzoic acid
Synonyms
3-(1-Cyanoethyl)benzoic acid
3-(1-Cyanoethyl)benzoic acid
3-(1-氰乙基)苯甲酸
CAS Number
5537-71-3
EC Number
226-897-0
MDL Number
MFCD00002520
PubChem SID
162034164
24852594
PubChem CID
98370

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.029303  H Acceptors
H Donor LogD (pH = 5.5) 0.38814276 
LogD (pH = 7.4) -1.2725097  Log P 1.8695122 
Molar Refractivity 48.1756 cm3 Polarizability 18.023676 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
145-148 °C(lit.) expand Show data source
145-148°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-41-43 expand Show data source
Safety Statements
24-26-37/39-60 expand Show data source
26-36/37/39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H318-H317 expand Show data source
H302-H317-H318 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501 expand Show data source
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
98% expand Show data source
Linear Formula
CH3CH(CN)C6H4CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 209805 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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