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63009-74-5 molecular structure
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[(1S,2R)-2-isocyanatocyclopropyl]benzene

ChemBase ID: 111849
Molecular Formular: C10H9NO
Molecular Mass: 159.18456
Monoisotopic Mass: 159.06841391
SMILES and InChIs

SMILES:
O=C=N[C@@H]1C[C@H]1c1ccccc1
Canonical SMILES:
O=C=N[C@@H]1C[C@H]1c1ccccc1
InChI:
InChI=1S/C10H9NO/c12-7-11-10-6-9(10)8-4-2-1-3-5-8/h1-5,9-10H,6H2/t9-,10+/m0/s1
InChIKey:
DYUXVJAFBUZREW-VHSXEESVSA-N

Cite this record

CBID:111849 http://www.chembase.cn/molecule-111849.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(1S,2R)-2-isocyanatocyclopropyl]benzene
IUPAC Traditional name
[(1S,2R)-2-isocyanatocyclopropyl]benzene
Synonyms
Trans-2-PHENYLCYCLOPROPYL ISOCYANATE
CAS Number
63009-74-5
PubChem SID
162097109
PubChem CID
255285

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05221341 external link Add to cart Please log in.
Data Source Data ID
PubChem 255285 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9217218  LogD (pH = 7.4) 1.9217218 
Log P 1.9217218  Molar Refractivity 45.116 cm3
Polarizability 17.376259 Å3 Polar Surface Area 29.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05221341 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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