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583-39-1 molecular structure
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2,3-dihydro-1H-1,3-benzodiazole-2-thione

ChemBase ID: 148116
Molecular Formular: C7H6N2S
Molecular Mass: 150.20094
Monoisotopic Mass: 150.0251692
SMILES and InChIs

SMILES:
c1ccc2c(c1)[nH]c(=S)[nH]2
Canonical SMILES:
S=c1[nH]c2c([nH]1)cccc2
InChI:
InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)
InChIKey:
YHMYGUUIMTVXNW-UHFFFAOYSA-N

Cite this record

CBID:148116 http://www.chembase.cn/molecule-148116.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dihydro-1H-1,3-benzodiazole-2-thione
IUPAC Traditional name
1,3-dihydro-1,3-benzodiazole-2-thione
Synonyms
2-Benzimidazolethiol
2-Mercaptobenzimidazole
2-苯并咪唑硫醇
2-巯基苯并咪唑
CAS Number
583-39-1
EC Number
209-502-6
MDL Number
MFCD00466107
Beilstein Number
119867
PubChem SID
24896821
162242293
PubChem CID
707035

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M3205 external link Add to cart Please log in.
Data Source Data ID
PubChem 707035 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.1591425  H Acceptors
H Donor LogD (pH = 5.5) 2.034375 
LogD (pH = 7.4) 1.9674875  Log P 2.035279 
Molar Refractivity 47.9857 cm3 Polarizability 17.15341 Å3
Polar Surface Area 24.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
300-304 °C(lit.) expand Show data source
RTECS
DE1050000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C7H6N2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M3205 external link
Packaging
100, 500 g in poly bottle
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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