Home > Compound List > Compound details
34964-55-1 molecular structure
click picture or here to close

1-(isothiocyanatomethyl)-2,3-dimethoxybenzene

ChemBase ID: 52100
Molecular Formular: C10H11NO2S
Molecular Mass: 209.26484
Monoisotopic Mass: 209.0510496
SMILES and InChIs

SMILES:
C(c1c(c(ccc1)OC)OC)N=C=S
Canonical SMILES:
COc1c(CN=C=S)cccc1OC
InChI:
InChI=1S/C10H11NO2S/c1-12-9-5-3-4-8(6-11-7-14)10(9)13-2/h3-5H,6H2,1-2H3
InChIKey:
HLXLDIINPAOCAT-UHFFFAOYSA-N

Cite this record

CBID:52100 http://www.chembase.cn/molecule-52100.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(isothiocyanatomethyl)-2,3-dimethoxybenzene
IUPAC Traditional name
1-(isothiocyanatomethyl)-2,3-dimethoxybenzene
Synonyms
2,3-Dimethoxybenzyl isothiocyanate
CAS Number
34964-55-1
MDL Number
MFCD00060402
PubChem SID
162056863
PubChem CID
141939

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
056710 external link Add to cart Please log in.
Data Source Data ID
PubChem 141939 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4787807  LogD (pH = 7.4) 2.4787807 
Log P 2.4787807  Molar Refractivity 58.8681 cm3
Polarizability 22.917925 Å3 Polar Surface Area 30.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
127°C/5mm expand Show data source
Density
1.20 expand Show data source
Storage Warning
IRRITANT-HARMFUL expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle