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13889-94-6 molecular structure
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(butylsulfanyl)(chloro)methanone

ChemBase ID: 140421
Molecular Formular: C5H9ClOS
Molecular Mass: 152.64236
Monoisotopic Mass: 152.00626359
SMILES and InChIs

SMILES:
CCCCSC(=O)Cl
Canonical SMILES:
CCCCSC(=O)Cl
InChI:
InChI=1S/C5H9ClOS/c1-2-3-4-8-5(6)7/h2-4H2,1H3
InChIKey:
YGLZPZAKCIKQKR-UHFFFAOYSA-N

Cite this record

CBID:140421 http://www.chembase.cn/molecule-140421.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(butylsulfanyl)(chloro)methanone
IUPAC Traditional name
(butylsulfanyl)(chloro)methanone
Synonyms
(Butylthio)carbonyl chloride
S-Butyl chlorothioformate
(丁基硫代)羰基氯
S-丁基硫代氯甲酸酯
CAS Number
13889-94-6
MDL Number
MFCD00013652
PubChem SID
162234665
24885133
PubChem CID
13295035

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
672912 external link Add to cart Please log in.
Data Source Data ID
PubChem 13295035 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9040256  LogD (pH = 7.4) 2.9040256 
Log P 2.9040256  Molar Refractivity 38.3443 cm3
Polarizability 15.016948 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)
Boiling Point
49 °C/0.7 mmHg expand Show data source
Density
0.985 g/mL expand Show data source
Refractive Index
n20/D 1.479 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
2920 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
22-34 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
H302-H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2920 8/PG 2 expand Show data source
Purity
96% expand Show data source
Linear Formula
CH3(CH2)3SCOCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 672912 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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