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22876-19-3 molecular structure
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5-chloro-1,3-benzoxazole-2-thiol

ChemBase ID: 33399
Molecular Formular: C7H4ClNOS
Molecular Mass: 185.63076
Monoisotopic Mass: 184.97021243
SMILES and InChIs

SMILES:
n1c(oc2c1cc(cc2)Cl)S
Canonical SMILES:
Clc1ccc2c(c1)nc(o2)S
InChI:
InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11)
InChIKey:
BOBIZYYFYLLRAH-UHFFFAOYSA-N

Cite this record

CBID:33399 http://www.chembase.cn/molecule-33399.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-1,3-benzoxazole-2-thiol
IUPAC Traditional name
5-chloro-1,3-benzoxazole-2-thiol
Synonyms
5-Chloro-2-mercaptobenzoxazole
5-Chloro-1,3-benzoxazole-2-thiol
5-chloro-2-mercaptobenzoxazole
5-Chlorobenzo[d]oxazole-2(3H)-thione
5-Chloro-2-mercaptobenzoxazole
5-Chlorobenzoxazole-2-thiol
5-Chloro-benzooxazole-2-thiol
5-氯-2-巯基苯并噁唑
5-氯苯并恶唑-2-硫醇
CAS Number
22876-19-3
MDL Number
MFCD00175241
PubChem SID
24878329
160996706
PubChem CID
708870

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.5684433  H Acceptors
H Donor LogD (pH = 5.5) 2.6671576 
LogD (pH = 7.4) 1.908498  Log P 2.7013674 
Molar Refractivity 45.011 cm3 Polarizability 18.772903 Å3
Polar Surface Area 26.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
274 - 277 °C expand Show data source
277 - 279°C expand Show data source
280-285 °C(lit.) expand Show data source
280-285°C expand Show data source
Hydrophobicity(logP)
3.027 expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
DM4760000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) 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
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C7H4ClNOS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 538426 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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