Pentachlorophenol-13C6

CAT: 0926-KDA38074-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-KDA38074-01Size:10 mg

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CAS Number

85380-74-1

Smiles

C1 (=C (C (=C (C (=C1Cl) Cl) Cl) Cl) Cl) O

Molecular Formula

C6HCl5O

Molecular Weight

272.3 g/mol

Controlled

Yes

Chemical Information

Pentachlorophenol-13C6

CAS Number	85380-74-1
PubChem CID	12273179
IUPAC Name	2,3,4,5,6-pentachloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol
Molecular Formula	C6HCl5O
Molecular Weight	272.3
XLogP	5.1
Topological Polar Surface Area	20.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Heavy Atom Count	12
Formal Charge	0
Complexity	150

SMILES

[13C]1(=[13C]([13C](=[13C]([13C](=[13C]1Cl)Cl)Cl)Cl)Cl)O

InChI

InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H/i1+1,2+1,3+1,4+1,5+1,6+1

InChIKey

IZUPBVBPLAPZRR-IDEBNGHGSA-N

Chemical Structure

2D Structure

CAS: 85380-74-1

CID: 12273179

Formula: C6HCl5O

MW: 272.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	272.3
XLogP3	5.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	271.864182
Monoisotopic Mass	269.867132
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	150
Isotope Atom Count	6
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

Catalog	Name
TRC-P238178-10MG	Pentachlorophenol-13C6
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