Clofoctol

CAT: 0127-BUP17081-03Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP17081-03Size:100 mg

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

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CAS Number

37693-01-9

Purity

=98%

Smiles

CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1

Chemical Information

Clofoctol

2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol is a diarylmethane.

CAS Number	37693-01-9
PubChem CID	2799
IUPAC Name	2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
Molecular Formula	C21H26Cl2O
Molecular Weight	365.3
XLogP	8.1
Topological Polar Surface Area	20.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	5
Heavy Atom Count	24
Formal Charge	0
Complexity	401

SMILES

CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)CC2=C(C=C(C=C2)Cl)Cl

InChI

InChI=1S/C21H26Cl2O/c1-20(2,3)13-21(4,5)16-7-9-19(24)15(11-16)10-14-6-8-17(22)12-18(14)23/h6-9,11-12,24H,10,13H2,1-5H3

InChIKey

HQVZOORKDNCGCK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 37693-01-9

CID: 2799

Formula: C21H26Cl2O

MW: 365.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	365.3
XLogP3	8.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	5
Exact Mass	364.1360708
Monoisotopic Mass	364.1360708
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	401
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