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6587-24-2 molecular structure
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methyl 2-cyanobenzoate

ChemBase ID: 7870
Molecular Formular: C9H7NO2
Molecular Mass: 161.15738
Monoisotopic Mass: 161.04767847
SMILES and InChIs

SMILES:
c1ccc(c(c1)C(=O)OC)C#N
Canonical SMILES:
COC(=O)c1ccccc1C#N
InChI:
InChI=1S/C9H7NO2/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-5H,1H3
InChIKey:
RAMPDACRJWTXEV-UHFFFAOYSA-N

Cite this record

CBID:7870 http://www.chembase.cn/molecule-7870.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-cyanobenzoate
IUPAC Traditional name
methyl 2-cyanobenzoate
Synonyms
METHYL-2-CYANO BENZOATE
2-(Methoxycarbonyl)benzonitrile
Methyl 2-cyanobenzoate
CAS Number
6587-24-2
MDL Number
MFCD00016376
PubChem SID
160971177
PubChem CID
582554

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.832819  LogD (pH = 7.4) 1.832819 
Log P 1.832819  Molar Refractivity 43.8049 cm3
Polarizability 16.585995 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
45 - 47°C expand Show data source
47-49°C expand Show data source
49-51°C expand Show data source
50°C expand Show data source
Boiling Point
108°C/1mm expand Show data source
98-100°C/0.2mm expand Show data source
Hydrophobicity(logP)
1.544 expand Show data source
Storage Warning
Harmful expand Show data source
IRRITANT, IRRITANT-HARMFUL expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05222101 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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