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3813-05-6 molecular structure
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2-(4-chloro-2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetic acid

ChemBase ID: 157040
Molecular Formular: C9H6ClNO3S
Molecular Mass: 243.66684
Monoisotopic Mass: 242.97569174
SMILES and InChIs

SMILES:
c1cc2c(c(c1)Cl)n(c(=O)s2)CC(=O)O
Canonical SMILES:
OC(=O)Cn1c(=O)sc2c1c(Cl)ccc2
InChI:
InChI=1S/C9H6ClNO3S/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6/h1-3H,4H2,(H,12,13)
InChIKey:
HYJSGOXICXYZGS-UHFFFAOYSA-N

Cite this record

CBID:157040 http://www.chembase.cn/molecule-157040.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-chloro-2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetic acid
IUPAC Traditional name
benazolin
Synonyms
(4-Chloro-2-oxobenzothiazolin-3-yl)acetic acid
Benazolin
(4-氯-2-氧代苯并噻唑啉-3-基)乙酸
草除灵
CAS Number
3813-05-6
EC Number
223-297-0
MDL Number
MFCD00057102
Beilstein Number
749788
PubChem SID
162251177
24860183
PubChem CID
19662

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
31038 external link Add to cart Please log in.
Data Source Data ID
PubChem 19662 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0961146  H Acceptors
H Donor LogD (pH = 5.5) -0.43862504 
LogD (pH = 7.4) -1.5263988  Log P 1.9356085 
Molar Refractivity 56.7128 cm3 Polarizability 21.921312 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
192-196 °C expand Show data source
Flash Point
>100 °C expand Show data source
>212 °F expand Show data source
RTECS
AF9700000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
36/38-52/53 expand Show data source
Safety Statements
22-61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H412 expand Show data source
GHS Precautionary statements
P273-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Suitability
passes test for identity (NMR) expand Show data source
Empirical Formula (Hill Notation)
C9H6ClNO3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 31038 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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