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162882-36-2 molecular structure
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3-[4-(benzyloxy)phenyl]-2-cyanoprop-2-enoic acid

ChemBase ID: 157783
Molecular Formular: C17H13NO3
Molecular Mass: 279.29002
Monoisotopic Mass: 279.08954328
SMILES and InChIs

SMILES:
c1ccc(cc1)COc1ccc(cc1)/C=C(/C#N)\C(=O)O
Canonical SMILES:
N#C/C(=C/c1ccc(cc1)OCc1ccccc1)/C(=O)O
InChI:
InChI=1S/C17H13NO3/c18-11-15(17(19)20)10-13-6-8-16(9-7-13)21-12-14-4-2-1-3-5-14/h1-10H,12H2,(H,19,20)
InChIKey:
YQASXVJGRZKXLK-UHFFFAOYSA-N

Cite this record

CBID:157783 http://www.chembase.cn/molecule-157783.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[4-(benzyloxy)phenyl]-2-cyanoprop-2-enoic acid
IUPAC Traditional name
3-[4-(benzyloxy)phenyl]-2-cyanoprop-2-enoic acid
Synonyms
3-(4-Benzyloxyphenyl)-α-cyanoacrylic acid
4-Benzyloxy-α-cyanocinnamic acid
3-(4-苄氧基苯基)-α-氰基丙烯酸
4-苄氧基-α-氰基肉桂酸
CAS Number
162882-36-2
MDL Number
MFCD01313925
PubChem SID
24863981
162251920
PubChem CID
17370059

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
38368 external link Add to cart Please log in.
Data Source Data ID
PubChem 17370059 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.4415748  H Acceptors
H Donor LogD (pH = 5.5) 0.5824085 
LogD (pH = 7.4) 0.0011547791  Log P 3.5147467 
Molar Refractivity 79.1893 cm3 Polarizability 29.979935 Å3
Polar Surface Area 70.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
199-202 °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
20/21/22 expand Show data source
Safety Statements
36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥99.0% (HPLC) expand Show data source
Grade
matrix substance for MALDI-MS expand Show data source
Cation Traces
Ba: ≤5 mg/kg expand Show data source
Ca: ≤50 mg/kg expand Show data source
Cd: ≤5 mg/kg expand Show data source
Co: ≤5 mg/kg expand Show data source
Cr: ≤5 mg/kg expand Show data source
Cu: ≤5 mg/kg expand Show data source
Fe: ≤20 mg/kg expand Show data source
K: ≤20 mg/kg expand Show data source
Mg: ≤5 mg/kg expand Show data source
Mn: ≤5 mg/kg expand Show data source
Na: ≤100 mg/kg expand Show data source
Ni: ≤5 mg/kg expand Show data source
Pb: ≤5 mg/kg expand Show data source
Zn: ≤50 mg/kg expand Show data source
Analyte suitability
PAH-DNA adducts expand Show data source
abs.
absorption/337 nm ≥2000 expand Show data source
Empirical Formula (Hill Notation)
C17H13NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 38368 external link
Other Notes
Matrix substance for MALDI-MS1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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