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88-15-3 molecular structure
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88-15-3 molecular structure
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1-(thiophen-2-yl)ethan-1-one

ChemBase ID: 8381
Molecular Formular: C6H6OS
Molecular Mass: 126.17624
Monoisotopic Mass: 126.01393581
SMILES and InChIs

SMILES:
 O=C(c1sccc1)C
Canonical SMILES:
 CC(=O)c1cccs1
InChI:
 InChI=1S/C6H6OS/c1-5(7)6-3-2-4-8-6/h2-4H,1H3
InChIKey:
 WYJOVVXUZNRJQY-UHFFFAOYSA-N

Cite this record

CBID:8381 http://www.chembase.cn/molecule-8381.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(thiophen-2-yl)ethan-1-one
IUPAC Traditional name
2-acetylthiophene
Synonyms
Methyl-2-thienyl ketone
2-Acetylthiophene
1-(Thien-2-yl)ethan-1-one
Methyl 2-thienyl ketone
1-Thiophen-2-yl-ethanone
2-Acetylthiophene
甲基-2-噻吩基酮
2-乙酰基噻吩
CAS Number
88-15-3
EC Number
201-804-6
MDL Number
MFCD00005442
Beilstein Number
107910
PubChem SID
24902014
24845180
160971688
24890638
PubChem CID
6920
Flavis Number
15.04

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Sigma Aldrich W503509 external link Add to cart A22602 external link Add to cart 01490 external link Add to cart
Alfa Aesar A13062 external link Add to cart
Matrix Scientific 003962 external link Add to cart
Apollo Scientific OR10140 external link Add to cart
PubChem 6920 external link
Chemik CHH17541 external link Add to cart
Bide Pharmatech BD35244
Data Source Data ID Price
Sigma Aldrich
W503509 external link Add to cart Please log in.
A22602 external link Add to cart Please log in.
01490 external link Add to cart Please log in.
Alfa Aesar
A13062 external link Add to cart Please log in.
Matrix Scientific
003962 external link Add to cart Please log in.
Apollo Scientific
OR10140 external link Add to cart Please log in.
Chemik
CHH17541 external link Add to cart Please log in.
Bide Pharmatech
BD35244 Please log in.
Data Source Data ID
PubChem 6920 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.958115  H Acceptors 1 
H Donor 0  LogD (pH = 5.5) 1.4437747 
LogD (pH = 7.4) 1.4437747  Log P 1.4437747 
Molar Refractivity 33.3507 cm3 Polarizability 12.741494 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds 1 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
10-11 °C(lit.) expand Show data source
10-12°C expand Show data source
10-12°C expand Show data source
Boiling Point
213-214°C expand Show data source
214 °C(lit.) expand Show data source
78-80°C/12mm expand Show data source
Flash Point
204.8 °F expand Show data source
91°C(195°F) expand Show data source
96 °C expand Show data source
Density
1.168 expand Show data source
1.168 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.565 expand Show data source
1.5660 expand Show data source
n20/D 1.565(lit.) expand Show data source
n20/D 1.567 expand Show data source
Storage Warning
Light Sensitive expand Show data source
TOXIC, STENCH expand Show data source
Toxic/Light Sensitive expand Show data source
RTECS
OB6300000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2810 expand Show data source
UN2810 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
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
23/24/25 expand Show data source
Safety Statements
28-36/37-45 expand Show data source
45 expand Show data source
TSCA Listed
false expand Show data source
是 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300-H311-H330-H227 expand Show data source
H300-H311-H331 expand Show data source
GHS Precautionary statements
P210-P301+P310-P304+P340-P320-P330-P361-P405-P501A expand Show data source
P261-P264-P280-P301 + P310-P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2810 6.1/PG 2 expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥98% expand Show data source
≥98.0% (GC) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
purum expand Show data source
Empirical Formula (Hill Notation)
C6H6OS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W503509 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
250 g in glass bottle
5 kg in poly drum
Sigma Aldrich - A22602 external link
Packaging
25, 100 g in glass bottle
Sigma Aldrich - 01490 external link
Caution
may discolor to red-brown on storage

REFERENCES

REFERENCES

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PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

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