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87665-57-4 molecular structure
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4-(isocyanatomethyl)-1,2-dimethoxybenzene

ChemBase ID: 117899
Molecular Formular: C10H11NO3
Molecular Mass: 193.19924
Monoisotopic Mass: 193.07389322
SMILES and InChIs

SMILES:
C(=NCc1cc(c(cc1)OC)OC)=O
Canonical SMILES:
O=C=NCc1ccc(c(c1)OC)OC
InChI:
InChI=1S/C10H11NO3/c1-13-9-4-3-8(6-11-7-12)5-10(9)14-2/h3-5H,6H2,1-2H3
InChIKey:
DHMDAJLTEKDQBA-UHFFFAOYSA-N

Cite this record

CBID:117899 http://www.chembase.cn/molecule-117899.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(isocyanatomethyl)-1,2-dimethoxybenzene
IUPAC Traditional name
4-(isocyanatomethyl)-1,2-dimethoxybenzene
Synonyms
4-(isocyanatomethyl)-1,2-dimethoxybenzene
CAS Number
87665-57-4
MDL Number
MFCD09901274
PubChem SID
162090822
PubChem CID
24271371

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F2160-0012 external link Add to cart Please log in.
Data Source Data ID
PubChem 24271371 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3665111  LogD (pH = 7.4) 1.3665111 
Log P 1.3665111  Molar Refractivity 50.8772 cm3
Polarizability 19.561022 Å3 Polar Surface Area 47.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
1.0 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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