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1442-06-4 molecular structure
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4-(methylsulfanyl)benzoyl chloride

ChemBase ID: 142287
Molecular Formular: C8H7ClOS
Molecular Mass: 186.65858
Monoisotopic Mass: 185.99061352
SMILES and InChIs

SMILES:
CSc1ccc(cc1)C(=O)Cl
Canonical SMILES:
CSc1ccc(cc1)C(=O)Cl
InChI:
InChI=1S/C8H7ClOS/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
InChIKey:
MIEJPWILCQAQKT-UHFFFAOYSA-N

Cite this record

CBID:142287 http://www.chembase.cn/molecule-142287.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(methylsulfanyl)benzoyl chloride
IUPAC Traditional name
4-(methylsulfanyl)benzoyl chloride
Synonyms
4-(Methylthio)benzoyl chloride
4-(甲硫基)苯甲酰氯
CAS Number
1442-06-4
EC Number
215-882-4
MDL Number
MFCD07369718
PubChem SID
24882693
162236517
PubChem CID
74042

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
634824 external link Add to cart Please log in.
Data Source Data ID
PubChem 74042 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7923756  LogD (pH = 7.4) 2.7923756 
Log P 2.7923756  Molar Refractivity 49.9316 cm3
Polarizability 18.961386 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
52-56 °C(lit.) expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
34-43 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314-H317 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3261 8/PG 2 expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C8H7ClOS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 634824 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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