Melitracen Impurity D

CAT: 1299-RM-M120304-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-M120304-01Size:10 mg

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CAS Number

5447-86-9

Synonyms

10,10-dimethylanthracen-9 (10H) -one

Molecular Formula

C16H14O

Molecular Weight

222.28

Target Alternative Name

Melitracen

Product Name Synonym

10,10-dimethylanthracen-9 (10H) -one

Chemical Information

10,10-Dimethylanthrone

structure in first source

CAS Number	5447-86-9
PubChem CID	79529
IUPAC Name	10,10-dimethylanthracen-9-one
Molecular Formula	C16H14O
Molecular Weight	222.28
XLogP	4.6
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Heavy Atom Count	17
Formal Charge	0
Complexity	289

SMILES

CC1(C2=CC=CC=C2C(=O)C3=CC=CC=C31)C

InChI

InChI=1S/C16H14O/c1-16(2)13-9-5-3-7-11(13)15(17)12-8-4-6-10-14(12)16/h3-10H,1-2H3

InChIKey

GWFCYDIAPRIMLA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5447-86-9

CID: 79529

Formula: C16H14O

MW: 222.28

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	222.28
XLogP3	4.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	222.104465066
Monoisotopic Mass	222.104465066
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	289
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