1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene

C27H30Cl6 — CID 158586439

IUPAC1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene
SMILESCC(C)c1cc(Cl)cc(Cl)c1.CC(C)c1ccc(Cl)c(Cl)c1.CC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/3C9H10Cl2/c1-6(2)7-3-8(10)5-9(11)4-7;1-6(2)8-4-3-7(10)5-9(8)11;1-6(2)7-3-4-8(10)9(11)5-7/h3*3-6H,1-2H3
InChIKeyHTWPPSDBJVWCTP-UHFFFAOYSA-N
MW567.26 g/mol
LogP12.35
Rot. Bonds3

About 1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene

1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene (PubChem CID 158586439) has the molecular formula C27H30Cl6 and a molecular weight of 567.26 g/mol. Its IUPAC name is 1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene.

Molecular Properties

Compound Name1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene
PubChem CID158586439
Molecular FormulaC27H30Cl6
Molecular Weight567.26 g/mol
Exact Mass564.05
IUPAC Name1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene
SMILESCC(C)c1cc(Cl)cc(Cl)c1.CC(C)c1ccc(Cl)c(Cl)c1.CC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/3C9H10Cl2/c1-6(2)7-3-8(10)5-9(11)4-7;1-6(2)8-4-3-7(10)5-9(8)11;1-6(2)7-3-4-8(10)9(11)5-7/h3*3-6H,1-2H3
InChIKeyHTWPPSDBJVWCTP-UHFFFAOYSA-N
XLogP12.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.26
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-chloro-4-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene
CID 158524706
cumene;2,4-dichloro-1-propan-2-ylbenzene
CID 162264964
1,3-dichloro-5-[chloro-(2,4-dichlorophenyl)methyl]benzene
CID 63444209
1,2-dichloro-4-[chloro-(4-chloro-2-fluorophenyl)methyl]benzene
CID 63436858
2-chloro-1,4-di(propan-2-yl)benzene;1-chloro-3-fluoro-2,5-di(propan-2-yl)benzene;1,3-difluoro-2,5-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene;methane;bis(2-methyl-1,4-di(propan-2-yl)benzene)
CID 163434511
N-[1-(2,4-dichlorophenyl)ethyl]-4-propan-2-ylaniline
CID 43102770
1,2-dichloro-4-[5-(4-chloro-2-fluorophenyl)hexan-2-yl]benzene
CID 170404987
(2,4-dichlorophenyl)-(3,5-dichlorophenyl)methanol
CID 63427541
1-chloro-2-[5-(2-chloro-4-propan-2-ylphenyl)hexan-2-yl]-4-fluoro-5-propan-2-ylbenzene
CID 155383409
1,3-difluoro-2,5-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene
CID 157344584
2-chloro-4-fluoro-1-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene
CID 142425604
2-chloro-4-(4-chloro-2-methylphenyl)-1-propan-2-ylbenzene
CID 131990321

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene?
The IUPAC name of 1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene (CID 158586439) is 1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene.
What is the SMILES notation for 1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene?
The canonical SMILES for 1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene is CC(C)c1cc(Cl)cc(Cl)c1.CC(C)c1ccc(Cl)c(Cl)c1.CC(C)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene?
The InChIKey is HTWPPSDBJVWCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H10Cl2/c1-6(2)7-3-8(10)5-9(11)4-7;1-6(2)8-4-3-7(10)5-9(8)11;1-6(2)7-3-4-8(10)9(11)5-7/h3*3-6H,1-2H3.
What are the key properties of 1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene?
1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene has a molecular weight of 567.26 g/mol, XLogP of 12.35, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene is sourced from PubChem (CID 158586439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).