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35967-24-9 molecular structure
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5-isothiocyanato-1,2,3-trimethoxybenzene

ChemBase ID: 37172
Molecular Formular: C10H11NO3S
Molecular Mass: 225.26424
Monoisotopic Mass: 225.04596422
SMILES and InChIs

SMILES:
c1(c(cc(cc1OC)N=C=S)OC)OC
Canonical SMILES:
S=C=Nc1cc(OC)c(c(c1)OC)OC
InChI:
InChI=1S/C10H11NO3S/c1-12-8-4-7(11-6-15)5-9(13-2)10(8)14-3/h4-5H,1-3H3
InChIKey:
AFWKAIYTSPWWCA-UHFFFAOYSA-N

Cite this record

CBID:37172 http://www.chembase.cn/molecule-37172.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-isothiocyanato-1,2,3-trimethoxybenzene
IUPAC Traditional name
5-isothiocyanato-1,2,3-trimethoxybenzene
Synonyms
3,4,5-Trimethoxyphenyl isothiocyanate
5-Isothiocyanato-1,2,3-trimethoxybenzene
3,4,5-三甲氧基异硫氰酸苯酯
3,4,5-三甲氧基苯基异硫氰酸酯
CAS Number
35967-24-9
EC Number
252-820-5
MDL Number
MFCD00041076
Beilstein Number
2736554
PubChem SID
24873563
161000479
PubChem CID
118900

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 118900 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.522056  LogD (pH = 7.4) 2.5220573 
Log P 2.5220573  Molar Refractivity 62.5105 cm3
Polarizability 23.583464 Å3 Polar Surface Area 40.05 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
62-65 °C(lit.) expand Show data source
63-67°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3261 expand Show data source
UN2923 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
III expand Show data source
Risk Statements
20/21/22-34 expand Show data source
20/21/22-36/37/38-42 expand Show data source
Safety Statements
22-26-36 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H334-H335 expand Show data source
H331-H302-H312-H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P261-P280-P305 + P351 + P338-P342 + P311 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 3261 8/PG 2 expand Show data source
Purity
98% expand Show data source
Linear Formula
(CH3O)3C6H2NCS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 511854 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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