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621-30-7 molecular structure
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1-isothiocyanato-3-methylbenzene

ChemBase ID: 85760
Molecular Formular: C8H7NS
Molecular Mass: 149.21288
Monoisotopic Mass: 149.02992023
SMILES and InChIs

SMILES:
N(=C=S)c1cc(ccc1)C
Canonical SMILES:
S=C=Nc1cccc(c1)C
InChI:
InChI=1S/C8H7NS/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3
InChIKey:
BDPQUWSFKCFOST-UHFFFAOYSA-N

Cite this record

CBID:85760 http://www.chembase.cn/molecule-85760.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-isothiocyanato-3-methylbenzene
IUPAC Traditional name
1-isothiocyanato-3-methylbenzene
Synonyms
3-Methylphenyl isothiocyanate
m-Tolyl isothiocyanate
3-Isothiocyanatotoluene
m-Tolyl isothiocyanate
1-Isothiocyanato-3-methylbenzene
3-Methylphenyl isothiocyanate
间甲苯异硫代异氰酸酯
间甲苯异硫氰酸酯
CAS Number
621-30-7
EC Number
210-677-6
MDL Number
MFCD00004807
Beilstein Number
878488
PubChem SID
24859121
162072876
PubChem CID
69304

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5084908  LogD (pH = 7.4) 3.5084925 
Log P 3.5084925  Molar Refractivity 48.1621 cm3
Polarizability 17.827967 Å3 Polar Surface Area 12.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
243 °C(lit.) expand Show data source
243°C expand Show data source
Flash Point
105°C(221°F) expand Show data source
106 °C expand Show data source
222.8 °F expand Show data source
Density
1.103 expand Show data source
1.103 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.6328 expand Show data source
n20/D 1.6328(lit.) expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
Toxic/Harmful/Irritant/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
UN2922 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
III expand Show data source
Risk Statements
20/21/22-34 expand Show data source
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-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 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3C6H4NCS expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05203511 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 318264 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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