Bergaptol

CAT: 0926-FB18556-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-FB18556-02Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

486-60-2

Synonyms

4-Hydroxy-7H-furo[3,2-g][1]benzopyran-7-one;4-Hydroxybergapten;5-Hydroxy-6,7-furanocoumarin

MDL Number

MFCD00210479

Smiles

C1=CC (=O) OC2=CC3=C (C=CO3) C (=C21) O

Molecular Formula

C11H6O4

Molecular Weight

202.16 g/mol

Controlled

Chemical Information

Bergaptol

Bergaptol is a member of psoralens and a 5-hydroxyfurocoumarin. It is a conjugate acid of a bergaptol(1-).

CAS Number	486-60-2
PubChem CID	5280371
IUPAC Name	4-hydroxyfuro[3,2-g]chromen-7-one
Molecular Formula	C11H6O4
Molecular Weight	202.16
XLogP	2
Topological Polar Surface Area	59.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Heavy Atom Count	15
Formal Charge	0
Complexity	312

SMILES

C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)O

InChI

InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H

InChIKey

GIJHDGJRTUSBJR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 486-60-2

CID: 5280371

Formula: C11H6O4

MW: 202.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	202.16
XLogP3	2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	202.02660867
Monoisotopic Mass	202.02660867
Topological Polar Surface Area	59.7 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	312
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes