1-(bromomethyl)-3-(1-chloropropoxy)benzene

C10H12BrClO — CID 68763353

IUPAC1-(bromomethyl)-3-(1-chloropropoxy)benzene
SMILESCCC(Cl)Oc1cccc(CBr)c1
InChIInChI=1S/C10H12BrClO/c1-2-10(12)13-9-5-3-4-8(6-9)7-11/h3-6,10H,2,7H2,1H3
InChIKeyJVXROTYMHHVXLS-UHFFFAOYSA-N
MW263.56 g/mol
LogP3.94
Rot. Bonds4

About 1-(bromomethyl)-3-(1-chloropropoxy)benzene

1-(bromomethyl)-3-(1-chloropropoxy)benzene (PubChem CID 68763353) has the molecular formula C10H12BrClO and a molecular weight of 263.56 g/mol. Its IUPAC name is 1-(bromomethyl)-3-(1-chloropropoxy)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-(1-chloropropoxy)benzene
PubChem CID68763353
Molecular FormulaC10H12BrClO
Molecular Weight263.56 g/mol
Exact Mass261.98
IUPAC Name1-(bromomethyl)-3-(1-chloropropoxy)benzene
SMILESCCC(Cl)Oc1cccc(CBr)c1
InChIInChI=1S/C10H12BrClO/c1-2-10(12)13-9-5-3-4-8(6-9)7-11/h3-6,10H,2,7H2,1H3
InChIKeyJVXROTYMHHVXLS-UHFFFAOYSA-N
XLogP3.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.56
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethyl)-3-(2-ethylbutoxy)benzene
CID 82928230
methyl (2S)-2-[3-(bromomethyl)phenoxy]propanoate
CID 86674593
[3-(bromomethyl)phenyl] carbonochloridate
CID 21386928
1-(bromomethyl)-3-[4-[3-(bromomethyl)phenoxy]butoxy]benzene
CID 71444905
1-(2-bromoethyl)-3-propan-2-yloxybenzene
CID 64867927
1-(bromomethyl)-3-[chloro(difluoro)methoxy]benzene
CID 167725245
ethane;1-ethyl-3-(1-fluoroethoxy)benzene
CID 170603835
[3-(bromomethyl)phenyl] 2,2-difluorobutanoate
CID 91572703
1,3-di(pentan-3-yloxy)benzene
CID 91386050
1-(3-ethylphenoxy)ethanol
CID 66709778
1-(4-bromobutoxy)-3-(bromomethyl)benzene
CID 177328474
methyl 2-[3-(bromomethyl)phenoxy]-2-methylpropanoate
CID 89252083

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-(1-chloropropoxy)benzene?
The IUPAC name of 1-(bromomethyl)-3-(1-chloropropoxy)benzene (CID 68763353) is 1-(bromomethyl)-3-(1-chloropropoxy)benzene.
What is the SMILES notation for 1-(bromomethyl)-3-(1-chloropropoxy)benzene?
The canonical SMILES for 1-(bromomethyl)-3-(1-chloropropoxy)benzene is CCC(Cl)Oc1cccc(CBr)c1.
What is the InChIKey of 1-(bromomethyl)-3-(1-chloropropoxy)benzene?
The InChIKey is JVXROTYMHHVXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClO/c1-2-10(12)13-9-5-3-4-8(6-9)7-11/h3-6,10H,2,7H2,1H3.
What are the key properties of 1-(bromomethyl)-3-(1-chloropropoxy)benzene?
1-(bromomethyl)-3-(1-chloropropoxy)benzene has a molecular weight of 263.56 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-(1-chloropropoxy)benzene is sourced from PubChem (CID 68763353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).