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76469-88-0 molecular structure
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methyl 4-(cyanomethyl)benzoate

ChemBase ID: 142410
Molecular Formular: C10H9NO2
Molecular Mass: 175.18396
Monoisotopic Mass: 175.06332853
SMILES and InChIs

SMILES:
COC(=O)c1ccc(cc1)CC#N
Canonical SMILES:
N#CCc1ccc(cc1)C(=O)OC
InChI:
InChI=1S/C10H9NO2/c1-13-10(12)9-4-2-8(3-5-9)6-7-11/h2-5H,6H2,1H3
InChIKey:
XRZGMNGGCZTNGE-UHFFFAOYSA-N

Cite this record

CBID:142410 http://www.chembase.cn/molecule-142410.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(cyanomethyl)benzoate
IUPAC Traditional name
methyl 4-(cyanomethyl)benzoate
Synonyms
Methyl 4-(cyanomethyl)benzoate
4-(Cyanomethyl)benzoic Acid Methyl Ester
α-Cyano-p-toluic Acid Methyl Ester
4-Cyanomethylbenzoic Acid Methyl Ester
Methyl 4-Cyanomethylbenzoate
Methyl p-(Cyanomethyl)benzoate
Methyl α-Cyano-p-toluate
[p-(Methoxycarbonyl)phenyl]acetonitrile
Methyl 4-(Cyanomethyl)benzoate
对氰基甲基苯甲酸甲酯
CAS Number
76469-88-0
MDL Number
MFCD00060695
PubChem SID
24884115
162236640
PubChem CID
848548

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.541701  H Acceptors
H Donor LogD (pH = 5.5) 1.6724199 
LogD (pH = 7.4) 1.6724197  Log P 1.6724199 
Molar Refractivity 48.3702 cm3 Polarizability 18.272562 Å3
Polar Surface Area 50.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
55-58 °C(lit.) expand Show data source
60 - 62°C expand Show data source
Boiling Point
110 °C/0.2 mmHg(lit.) expand Show data source
Hydrophobicity(logP)
1.533 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-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
96% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3OOCC6H4CH2CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 655597 external link
Packaging
5, 25 g in glass bottle
Toronto Research Chemicals - M294750 external link
The key intermediate of Fexofenadine (F322490).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Slater, J., et al.: Drugs, 57, 31 (1999)
  • • Lv, B., et al.: Chin. J. Med. Chem., 14, 96 (1999)
  • • Mazier, C., et al.: Bioorg. Med. Chem. Lett., 14, 5423 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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