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3-Acetylcoumarin

3-Acetylcoumarin structure

CAS No:
3949-36-8
Formula:
C11H8O3
Chemical Name:
3-Acetylcoumarin
Synonyms:
2H-1-Benzopyran-2-one,3-acetyl-;Coumarin,3-acetyl-;3-Acetyl-2H-1-benzopyran-2-one;3-Acetylcoumarin;3-Acetylbenzopyran-2-one;NSC 31678;3-Acetyl-2H-chromen-2-one;3-Acetyl-chromen-2-one;3-Acetylchromen-2-one
Categories:
Chemical Reagents > Organic Reagents

Description

YELLOW CRYSTALLINE POWDER

3-acetylcoumarin is a member of the class of coumarins that is coumarin in which the hydrogen at position 3 is replaced by an acetyl group.

3-Acetylcoumarin Basic Attributes

Molecular Weight：

188.18

Exact Mass：

188.18

BRN：

143498

EC Number：

223-541-6

UNII：

ID71XJ0D40

NSC Number：

31678

DSSTox ID：

DTXSID10192627

HScode：

2932209090

Characteristics

PSA：

43.4

XLogP3：

1.8

Density：

1.285g/cm3

Melting Point：

276-278 °C

Boiling Point：

391.6°C at 760 mmHg

Flash Point：

179ºC

Refractive Index：

1.583

Collision Cross Section：

131.6 Å² [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]

Safety Information

wgk germany：

hazard class code：

36/37/38

safety instructions：

26-36

Marks：

Hazard note：

Irritant

Drug Information

MeSH Entry Terms：

3-acetylcoumarin

Computed Properties

Molecular Weight:188.18
XLogP3:1.8
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:188.047344113
Monoisotopic Mass:188.047344113
Topological Polar Surface Area:43.4
Heavy Atom Count:14
Complexity:304
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes