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4747-74-4 molecular structure
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(2-isocyanatopropan-2-yl)benzene

ChemBase ID: 92093
Molecular Formular: C10H11NO
Molecular Mass: 161.20044
Monoisotopic Mass: 161.08406398
SMILES and InChIs

SMILES:
N(=C=O)C(c1ccccc1)(C)C
Canonical SMILES:
O=C=NC(c1ccccc1)(C)C
InChI:
InChI=1S/C10H11NO/c1-10(2,11-8-12)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKey:
ZPSNFVVCGMSWID-UHFFFAOYSA-N

Cite this record

CBID:92093 http://www.chembase.cn/molecule-92093.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-isocyanatopropan-2-yl)benzene
IUPAC Traditional name
(2-isocyanatopropan-2-yl)benzene
Synonyms
alpha,alpha-Dimethylbenzyl isocyanate
2-Phenylprop-2-yl isocyanate
1-Methyl-1-phenylethyl isocyanate
(2-Isocyanatoprop-2-yl)benzene
CAS Number
4747-74-4
MDL Number
MFCD09787512
PubChem SID
162078791
PubChem CID
2769430

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR8456 external link Add to cart Please log in.
Data Source Data ID
PubChem 2769430 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3790052  LogD (pH = 7.4) 2.3790052 
Log P 2.3790052  Molar Refractivity 47.0078 cm3
Polarizability 18.1813 Å3 Polar Surface Area 29.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
58-59°C/1.8mm expand Show data source
Refractive Index
1.5062 expand Show data source
Storage Warning
Toxic/Harmful/Lachrymatory/Moisture Sensitive/Keep Cold/Store under Argon expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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