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745783-83-9 molecular structure
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1-[(1S)-1-isocyanatoethyl]-4-methoxybenzene

ChemBase ID: 302677
Molecular Formular: C10H11NO2
Molecular Mass: 177.19984
Monoisotopic Mass: 177.0789786
SMILES and InChIs

SMILES:
C[C@@H](c1ccc(cc1)OC)N=C=O
Canonical SMILES:
COc1ccc(cc1)[C@@H](N=C=O)C
InChI:
InChI=1S/C10H11NO2/c1-8(11-7-12)9-3-5-10(13-2)6-4-9/h3-6,8H,1-2H3/t8-/m0/s1
InChIKey:
WTNKKJUXEYSETC-QMMMGPOBSA-N

Cite this record

CBID:302677 http://www.chembase.cn/molecule-302677.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(1S)-1-isocyanatoethyl]-4-methoxybenzene
IUPAC Traditional name
1-[(1S)-1-isocyanatoethyl]-4-methoxybenzene
Synonyms
(S)-(-)-1-(4-Methoxyphenyl)ethyl isocyanate
(S)-(-)-1-(4-甲氧苯基)乙基 异氰酸酯
CAS Number
745783-83-9
MDL Number
MFCD05664085

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9407574  LogD (pH = 7.4) 1.9407574 
Log P 1.9407574  Molar Refractivity 48.8328 cm3
Polarizability 18.859022 Å3 Polar Surface Area 38.66 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Refractive Index
1.5210 expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN2206 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/22-36/37/38-42 expand Show data source
Safety Statements
23-26-36/37-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS Hazard statements
H331-H302-H315-H319-H335-H334 expand Show data source
GHS Precautionary statements
P285-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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