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39098-97-0 molecular structure
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2-(thiophen-2-yl)acetyl chloride

ChemBase ID: 74520
Molecular Formular: C6H5ClOS
Molecular Mass: 160.6213
Monoisotopic Mass: 159.97496346
SMILES and InChIs

SMILES:
s1cccc1CC(=O)Cl
Canonical SMILES:
ClC(=O)Cc1cccs1
InChI:
InChI=1S/C6H5ClOS/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2
InChIKey:
AJYXPNIENRLELY-UHFFFAOYSA-N

Cite this record

CBID:74520 http://www.chembase.cn/molecule-74520.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(thiophen-2-yl)acetyl chloride
IUPAC Traditional name
2-(thiophen-2-yl)acetyl chloride
Synonyms
2-Thienylacetyl chloride
2-Thiopheneacetyl chloride
(Thien-2-yl)acetyl chloride
2-Thiopheneacetyl chloride
2-(thiophen-2-yl)acetyl chloride
噻吩-2-乙酰氯
2-噻吩乙酰氯
2-噻酚乙酰氯
CAS Number
39098-97-0
EC Number
254-290-0
MDL Number
MFCD00005456
MDL000005456
Beilstein Number
114547
PubChem SID
24889158
24851729
162039439
PubChem CID
162362

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.30243  H Acceptors
H Donor LogD (pH = 5.5) 2.0572052 
LogD (pH = 7.4) 2.0572045  Log P 2.0572052 
Molar Refractivity 38.114 cm3 Polarizability 14.66542 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
105-106 °C/22 mmHg(lit.) expand Show data source
130-135 °C/90 mmHg(lit.) expand Show data source
130-135°C/90mm expand Show data source
131-132°C/90mm expand Show data source
Flash Point
101°C expand Show data source
101°C(213°F) expand Show data source
102 °C expand Show data source
215.6 °F expand Show data source
Density
1.303 expand Show data source
1.303 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5513 expand Show data source
n20/D 1.551 expand Show data source
n20/D 1.551(lit.) expand Show data source
Vapor Pressure
4 mmHg ( 83 °C) expand Show data source
Storage Warning
Corrosive/Harmful/Irritant/Moisture Sensitive/Store under Argon/Keep Cold expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
UN Number
3265 expand Show data source
UN3265 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
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
14-22-34 expand Show data source
14-34-37 expand Show data source
Safety Statements
26-28-36/37/39-45 expand Show data source
8-26-36/37/39-45 expand Show data source
TSCA Listed
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-H318-H302 expand Show data source
H314-H335 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P261-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 3265 8/PG 2 expand Show data source
Supplemental Hazard Statements
Reacts violently with water. expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (GC) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C6H5ClOS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 195995 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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