1-[(1S)-1-bromo-3-chloropropyl]-4-chlorobenzene

C9H9BrCl2 — CID 99639334

IUPAC1-[(1S)-1-bromo-3-chloropropyl]-4-chlorobenzene
SMILESClCC[C@H](Br)c1ccc(Cl)cc1
InChIInChI=1S/C9H9BrCl2/c10-9(5-6-11)7-1-3-8(12)4-2-7/h1-4,9H,5-6H2/t9-/m0/s1
InChIKeyJYFDEUATKCTIDE-VIFPVBQESA-N
MW267.98 g/mol
LogP4.40
Rot. Bonds3

About 1-[(1S)-1-bromo-3-chloropropyl]-4-chlorobenzene

1-[(1S)-1-bromo-3-chloropropyl]-4-chlorobenzene (PubChem CID 99639334) has the molecular formula C9H9BrCl2 and a molecular weight of 267.98 g/mol. Its IUPAC name is 1-[(1S)-1-bromo-3-chloropropyl]-4-chlorobenzene.

Molecular Properties

Compound Name1-[(1S)-1-bromo-3-chloropropyl]-4-chlorobenzene
PubChem CID99639334
Molecular FormulaC9H9BrCl2
Molecular Weight267.98 g/mol
Exact Mass265.93
IUPAC Name1-[(1S)-1-bromo-3-chloropropyl]-4-chlorobenzene
SMILESClCC[C@H](Br)c1ccc(Cl)cc1
InChIInChI=1S/C9H9BrCl2/c10-9(5-6-11)7-1-3-8(12)4-2-7/h1-4,9H,5-6H2/t9-/m0/s1
InChIKeyJYFDEUATKCTIDE-VIFPVBQESA-N
XLogP4.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.98
LogP ≤ 54.40
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

1-(1-bromoheptyl)-4-chlorobenzene
CID 114753552
1-chloro-4-(3-chloro-1-fluoropropyl)benzene
CID 23180218
1-(3-bromo-3-phenylpropyl)-4-chlorobenzene
CID 63472364
(1S,5S)-1,5-dibromo-1,5-bis(4-chlorophenyl)pentan-3-one
CID 174623218
1-chloro-4-(dibromomethyl)benzene
CID 3017302
4-bromo-4-(4-chlorophenyl)butan-2-one
CID 69177509
1-(1-bromo-2-cyclopropylethyl)-4-chlorobenzene
CID 63437413
1-[1-bromo-2-(2-chlorophenyl)ethyl]-4-chlorobenzene
CID 63437373
1-[1-bromo-2-(4-chlorophenyl)ethyl]-4-iodobenzene
CID 63543126
1-chloro-4-(1,3-dichloropropan-2-yl)benzene
CID 79452794
1-chloro-4-(5-chloropentan-2-yl)benzene
CID 154098348
4-[2-bromo-2-(4-chlorophenyl)ethyl]-1,2-dichlorobenzene
CID 63437197

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-bromo-3-chloropropyl]-4-chlorobenzene?
The IUPAC name of 1-[(1S)-1-bromo-3-chloropropyl]-4-chlorobenzene (CID 99639334) is 1-[(1S)-1-bromo-3-chloropropyl]-4-chlorobenzene.
What is the SMILES notation for 1-[(1S)-1-bromo-3-chloropropyl]-4-chlorobenzene?
The canonical SMILES for 1-[(1S)-1-bromo-3-chloropropyl]-4-chlorobenzene is ClCC[C@H](Br)c1ccc(Cl)cc1.
What is the InChIKey of 1-[(1S)-1-bromo-3-chloropropyl]-4-chlorobenzene?
The InChIKey is JYFDEUATKCTIDE-VIFPVBQESA-N. The full InChI is InChI=1S/C9H9BrCl2/c10-9(5-6-11)7-1-3-8(12)4-2-7/h1-4,9H,5-6H2/t9-/m0/s1.
What are the key properties of 1-[(1S)-1-bromo-3-chloropropyl]-4-chlorobenzene?
1-[(1S)-1-bromo-3-chloropropyl]-4-chlorobenzene has a molecular weight of 267.98 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-bromo-3-chloropropyl]-4-chlorobenzene is sourced from PubChem (CID 99639334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).