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92-39-7 molecular structure
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2-chloro-10H-phenothiazine

ChemBase ID: 107960
Molecular Formular: C12H8ClNS
Molecular Mass: 233.71662
Monoisotopic Mass: 233.00659794
SMILES and InChIs

SMILES:
Clc1ccc2Sc3ccccc3Nc2c1
Canonical SMILES:
Clc1ccc2c(c1)Nc1c(S2)cccc1
InChI:
InChI=1S/C12H8ClNS/c13-8-5-6-12-10(7-8)14-9-3-1-2-4-11(9)15-12/h1-7,14H
InChIKey:
KFZGLJSYQXZIGP-UHFFFAOYSA-N

Cite this record

CBID:107960 http://www.chembase.cn/molecule-107960.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-10H-phenothiazine
IUPAC Traditional name
10H-phenothiazine, 2-chloro-
Synonyms
2-Chlorothiodiphenylamine
2-Chlorophenothiazine
2-Chloro-10H-phenothiazine
NSC 170953
NSC 17469
NSC 67188
2-Chloro Phenothiazine
2-CHLOROPHENOTHIAZINE
2-Chloro-10H-phenothiazine
2-氯苯并噻嗪
2-氯吩噻嗪
CAS Number
92-39-7
EC Number
202-152-5
MDL Number
MFCD00005016
Beilstein Number
176587
PubChem SID
24863243
24892856
162088813
PubChem CID
7088

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.456444  H Acceptors
H Donor LogD (pH = 5.5) 4.23272 
LogD (pH = 7.4) 4.23272  Log P 4.23272 
Molar Refractivity 65.9751 cm3 Polarizability 25.227495 Å3
Polar Surface Area 12.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Beige Solid expand Show data source
Melting Point
194-196°C expand Show data source
195-200 °C(lit.) expand Show data source
197-202°C expand Show data source
Storage Condition
Refrigerator expand Show data source
RTECS
SN7580000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
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
97% expand Show data source
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C12H8ClNS expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05205597 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 373559 external link
Packaging
25, 100 g in glass bottle
Sigma Aldrich - C63006 external link
Packaging
25 g in poly bottle
Toronto Research Chemicals - C374970 external link
Metabolite of Chloropromazine

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Motohashi, N., et al.: Anticancer Res., 17, 4403 (1997)
  • • Azuine, M., et al.: Pharmacol. Res., 49, 161 (1997)
  • • Touil, F., et al.: J. Pharm. Biomed. Anal., 40, 822 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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