1-(3-bromophenoxy)butan-2-yl carbonochloridate

C11H12BrClO3 — CID 141013617

IUPAC1-(3-bromophenoxy)butan-2-yl carbonochloridate
SMILESCCC(COc1cccc(Br)c1)OC(=O)Cl
InChIInChI=1S/C11H12BrClO3/c1-2-9(16-11(13)14)7-15-10-5-3-4-8(12)6-10/h3-6,9H,2,7H2,1H3
InChIKeyLDRPRBDNGNJSRO-UHFFFAOYSA-N
MW307.57 g/mol
LogP3.98
Rot. Bonds5

About 1-(3-bromophenoxy)butan-2-yl carbonochloridate

1-(3-bromophenoxy)butan-2-yl carbonochloridate (PubChem CID 141013617) has the molecular formula C11H12BrClO3 and a molecular weight of 307.57 g/mol. Its IUPAC name is 1-(3-bromophenoxy)butan-2-yl carbonochloridate.

Molecular Properties

Compound Name1-(3-bromophenoxy)butan-2-yl carbonochloridate
PubChem CID141013617
Molecular FormulaC11H12BrClO3
Molecular Weight307.57 g/mol
Exact Mass305.97
IUPAC Name1-(3-bromophenoxy)butan-2-yl carbonochloridate
SMILESCCC(COc1cccc(Br)c1)OC(=O)Cl
InChIInChI=1S/C11H12BrClO3/c1-2-9(16-11(13)14)7-15-10-5-3-4-8(12)6-10/h3-6,9H,2,7H2,1H3
InChIKeyLDRPRBDNGNJSRO-UHFFFAOYSA-N
XLogP3.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.57
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromophenoxy)methyl]butan-1-ol
CID 117241907
3-(3-bromophenoxy)-2-ethoxypropanoic acid
CID 63074820
1-bromo-3-ethoxybenzene;ethane
CID 143900364
(2R)-1-(3-bromophenoxy)pentan-2-ol
CID 159297241
1-bromo-3-(2-propylpentoxy)benzene
CID 67316784
1-bromo-3-[(2S)-3-chloro-2-methylpropoxy]benzene
CID 86611004
4-(3-bromophenoxy)-3-hydroxybutanoic acid
CID 82093685
(4S)-5-(3-bromophenoxy)-4-methylpentanamide
CID 167563643
[3-(3-bromophenoxy)-2-hydroxypropyl] formate
CID 89316807
3-(3-bromophenoxy)-N-(2-ethylbutyl)propanamide
CID 115612621
2-[(3-bromophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65013232
1-bromo-3-[(2R)-2-methoxypropoxy]benzene
CID 130454030

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenoxy)butan-2-yl carbonochloridate?
The IUPAC name of 1-(3-bromophenoxy)butan-2-yl carbonochloridate (CID 141013617) is 1-(3-bromophenoxy)butan-2-yl carbonochloridate.
What is the SMILES notation for 1-(3-bromophenoxy)butan-2-yl carbonochloridate?
The canonical SMILES for 1-(3-bromophenoxy)butan-2-yl carbonochloridate is CCC(COc1cccc(Br)c1)OC(=O)Cl.
What is the InChIKey of 1-(3-bromophenoxy)butan-2-yl carbonochloridate?
The InChIKey is LDRPRBDNGNJSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO3/c1-2-9(16-11(13)14)7-15-10-5-3-4-8(12)6-10/h3-6,9H,2,7H2,1H3.
What are the key properties of 1-(3-bromophenoxy)butan-2-yl carbonochloridate?
1-(3-bromophenoxy)butan-2-yl carbonochloridate has a molecular weight of 307.57 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenoxy)butan-2-yl carbonochloridate is sourced from PubChem (CID 141013617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).