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55440-54-5 molecular structure
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4-chloro-2-isocyanato-1-methoxybenzene

ChemBase ID: 27615
Molecular Formular: C8H6ClNO2
Molecular Mass: 183.59174
Monoisotopic Mass: 183.00870612
SMILES and InChIs

SMILES:
C(=Nc1cc(ccc1OC)Cl)=O
Canonical SMILES:
COc1ccc(cc1N=C=O)Cl
InChI:
InChI=1S/C8H6ClNO2/c1-12-8-3-2-6(9)4-7(8)10-5-11/h2-4H,1H3
InChIKey:
CDRZZFCLBUGMMB-UHFFFAOYSA-N

Cite this record

CBID:27615 http://www.chembase.cn/molecule-27615.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2-isocyanato-1-methoxybenzene
IUPAC Traditional name
4-chloro-2-isocyanato-1-methoxybenzene
Synonyms
4-Chloro-2-isocyanato-1-methoxybenzene
CAS Number
55440-54-5
MDL Number
MFCD00013860
PubChem SID
160990922
PubChem CID
144009

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 144009 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3291748  LogD (pH = 7.4) 2.3291748 
Log P 2.3291748  Molar Refractivity 46.398 cm3
Polarizability 17.086403 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)
Partition Coefficient
1.75 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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