2-(4-bromophenyl)acetic acid;2-(4-bromophenyl)acetyl chloride

C16H13Br2ClO3 — CID 87964783

IUPAC2-(4-bromophenyl)acetic acid;2-(4-bromophenyl)acetyl chloride
SMILESO=C(Cl)Cc1ccc(Br)cc1.O=C(O)Cc1ccc(Br)cc1
InChIInChI=1S/C8H6BrClO.C8H7BrO2/c2*9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2;1-4H,5H2,(H,10,11)
InChIKeyFWVOYHKVLRQFTG-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.83
Rot. Bonds4

About 2-(4-bromophenyl)acetic acid;2-(4-bromophenyl)acetyl chloride

2-(4-bromophenyl)acetic acid;2-(4-bromophenyl)acetyl chloride (PubChem CID 87964783) has the molecular formula C16H13Br2ClO3 and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-(4-bromophenyl)acetic acid;2-(4-bromophenyl)acetyl chloride.

Molecular Properties

Compound Name2-(4-bromophenyl)acetic acid;2-(4-bromophenyl)acetyl chloride
PubChem CID87964783
Molecular FormulaC16H13Br2ClO3
Molecular Weight448.54 g/mol
Exact Mass445.89
IUPAC Name2-(4-bromophenyl)acetic acid;2-(4-bromophenyl)acetyl chloride
SMILESO=C(Cl)Cc1ccc(Br)cc1.O=C(O)Cc1ccc(Br)cc1
InChIInChI=1S/C8H6BrClO.C8H7BrO2/c2*9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2;1-4H,5H2,(H,10,11)
InChIKeyFWVOYHKVLRQFTG-UHFFFAOYSA-N
XLogP4.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

lithium;2-(4-bromophenyl)acetic acid;carbanide
CID 161336819
2-(4-methylphenyl)acetic acid;2-(4-methylphenyl)acetyl chloride
CID 88841488
2-[4-[(4-bromophenyl)methoxymethyl]phenyl]acetic acid
CID 105345019
2-(4-bromo-2-deuteriophenyl)acetic acid
CID 176551490
2-[4-[(4-bromophenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345555
3-(4-bromophenyl)-2-oxopropanoic acid
CID 598758
(Z)-2,3-bis[(4-bromophenyl)methyl]but-2-enedioic acid
CID 19009870
2-(4-benzylphenyl)acetyl chloride
CID 18187385
2-(4-phenylphenyl)acetyl chloride
CID 11264727
zinc;2-phenylacetyl chloride;dichloride
CID 175497500
4-(2-chloro-2-oxoethyl)benzoyl chloride
CID 101055805
1-bromo-4-(2-chloroprop-2-enyl)benzene
CID 24721716

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)acetic acid;2-(4-bromophenyl)acetyl chloride?
The IUPAC name of 2-(4-bromophenyl)acetic acid;2-(4-bromophenyl)acetyl chloride (CID 87964783) is 2-(4-bromophenyl)acetic acid;2-(4-bromophenyl)acetyl chloride.
What is the SMILES notation for 2-(4-bromophenyl)acetic acid;2-(4-bromophenyl)acetyl chloride?
The canonical SMILES for 2-(4-bromophenyl)acetic acid;2-(4-bromophenyl)acetyl chloride is O=C(Cl)Cc1ccc(Br)cc1.O=C(O)Cc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)acetic acid;2-(4-bromophenyl)acetyl chloride?
The InChIKey is FWVOYHKVLRQFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClO.C8H7BrO2/c2*9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2;1-4H,5H2,(H,10,11).
What are the key properties of 2-(4-bromophenyl)acetic acid;2-(4-bromophenyl)acetyl chloride?
2-(4-bromophenyl)acetic acid;2-(4-bromophenyl)acetyl chloride has a molecular weight of 448.54 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)acetic acid;2-(4-bromophenyl)acetyl chloride is sourced from PubChem (CID 87964783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).