1,2-dichloro-4-(1,1,1,3,3,3-hexachloropropan-2-yl)benzene

C9H4Cl8 — CID 19844389

IUPAC1,2-dichloro-4-(1,1,1,3,3,3-hexachloropropan-2-yl)benzene
SMILESClc1ccc(C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)cc1Cl
InChIInChI=1S/C9H4Cl8/c10-5-2-1-4(3-6(5)11)7(8(12,13)14)9(15,16)17/h1-3,7H
InChIKeyYTVUPNSSONRYMS-UHFFFAOYSA-N
MW395.76 g/mol
LogP6.82
Rot. Bonds1

About 1,2-dichloro-4-(1,1,1,3,3,3-hexachloropropan-2-yl)benzene

1,2-dichloro-4-(1,1,1,3,3,3-hexachloropropan-2-yl)benzene (PubChem CID 19844389) has the molecular formula C9H4Cl8 and a molecular weight of 395.76 g/mol. Its IUPAC name is 1,2-dichloro-4-(1,1,1,3,3,3-hexachloropropan-2-yl)benzene.

Molecular Properties

Compound Name1,2-dichloro-4-(1,1,1,3,3,3-hexachloropropan-2-yl)benzene
PubChem CID19844389
Molecular FormulaC9H4Cl8
Molecular Weight395.76 g/mol
Exact Mass391.78
IUPAC Name1,2-dichloro-4-(1,1,1,3,3,3-hexachloropropan-2-yl)benzene
SMILESClc1ccc(C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)cc1Cl
InChIInChI=1S/C9H4Cl8/c10-5-2-1-4(3-6(5)11)7(8(12,13)14)9(15,16)17/h1-3,7H
InChIKeyYTVUPNSSONRYMS-UHFFFAOYSA-N
XLogP6.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.76
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(R)-(3,4-dichlorophenyl)-phenylmethanol
CID 7153278
1,2-dichloro-4-[chloro-[chloro-(3,4-dichlorophenyl)methyl]sulfanylmethyl]benzene
CID 159143973
CID 87727172
CID 87727172
1-amino-1-(3,4-dichlorophenyl)-2-methylpropan-2-ol
CID 116942155
(2S)-2-(3,4-dichlorophenyl)-2-phenylethanamine
CID 26249036
(1S)-1-(3,4-dichlorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 93268532
1-(3,4-dichlorophenyl)-3-methylbutane-1,2-diol
CID 103456454
4-[(2R)-butan-2-yl]-1,2-dichlorobenzene
CID 118120399
1-(3,4-dichlorophenyl)-N,N-dimethylethanamine
CID 116914680
(3,4-dichlorophenyl)-(methylamino)methanethiol
CID 116954570
4-butan-2-yl-1,2-dichlorobenzene
CID 22095706
2-(3,4-dichlorophenyl)-3,3,3-trifluoropropanenitrile
CID 79559917

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-(1,1,1,3,3,3-hexachloropropan-2-yl)benzene?
The IUPAC name of 1,2-dichloro-4-(1,1,1,3,3,3-hexachloropropan-2-yl)benzene (CID 19844389) is 1,2-dichloro-4-(1,1,1,3,3,3-hexachloropropan-2-yl)benzene.
What is the SMILES notation for 1,2-dichloro-4-(1,1,1,3,3,3-hexachloropropan-2-yl)benzene?
The canonical SMILES for 1,2-dichloro-4-(1,1,1,3,3,3-hexachloropropan-2-yl)benzene is Clc1ccc(C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)cc1Cl.
What is the InChIKey of 1,2-dichloro-4-(1,1,1,3,3,3-hexachloropropan-2-yl)benzene?
The InChIKey is YTVUPNSSONRYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl8/c10-5-2-1-4(3-6(5)11)7(8(12,13)14)9(15,16)17/h1-3,7H.
What are the key properties of 1,2-dichloro-4-(1,1,1,3,3,3-hexachloropropan-2-yl)benzene?
1,2-dichloro-4-(1,1,1,3,3,3-hexachloropropan-2-yl)benzene has a molecular weight of 395.76 g/mol, XLogP of 6.82, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-(1,1,1,3,3,3-hexachloropropan-2-yl)benzene is sourced from PubChem (CID 19844389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).