(2S)-2-bromo-3-phenylpropanoyl chloride

C9H8BrClO — CID 87208582

IUPAC(2S)-2-bromo-3-phenylpropanoyl chloride
SMILESO=C(Cl)[C@@H](Br)Cc1ccccc1
InChIInChI=1S/C9H8BrClO/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2/t8-/m0/s1
InChIKeyPLTQBSSKEGUDLB-QMMMGPOBSA-N
MW247.52 g/mol
LogP2.76
Rot. Bonds3

About (2S)-2-bromo-3-phenylpropanoyl chloride

(2S)-2-bromo-3-phenylpropanoyl chloride (PubChem CID 87208582) has the molecular formula C9H8BrClO and a molecular weight of 247.52 g/mol. Its IUPAC name is (2S)-2-bromo-3-phenylpropanoyl chloride.

Molecular Properties

Compound Name(2S)-2-bromo-3-phenylpropanoyl chloride
PubChem CID87208582
Molecular FormulaC9H8BrClO
Molecular Weight247.52 g/mol
Exact Mass245.94
IUPAC Name(2S)-2-bromo-3-phenylpropanoyl chloride
SMILESO=C(Cl)[C@@H](Br)Cc1ccccc1
InChIInChI=1S/C9H8BrClO/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2/t8-/m0/s1
InChIKeyPLTQBSSKEGUDLB-QMMMGPOBSA-N
XLogP2.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.52
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-phenylpropanamide
CID 22238787
(2S)-2-bromo-3-phenylpropanamide
CID 71482600
2-bromo-3-phenylmethoxypropanoyl chloride
CID 154663472
2-benzylbut-3-enoyl chloride
CID 11287032
N-methyl-N-[(2S)-1-phenylpropan-2-yl]carbamoyl chloride
CID 167430953
2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid
CID 154004166
2-bromo-3-phenylpropanethioamide
CID 142775087
(2R)-2-chloro-3-phenylpropanoic acid;hydrochloride
CID 87933101
2-(1-carboxy-2-phenylethoxy)-3-phenylpropanoic acid
CID 142766053
2-benzylhexanedioyl dichloride
CID 87257530
3-bromo-4-(4-phenylphenyl)butan-2-one
CID 62393399
1-bromo-2-phenylethanesulfonyl chloride
CID 87756862

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-3-phenylpropanoyl chloride?
The IUPAC name of (2S)-2-bromo-3-phenylpropanoyl chloride (CID 87208582) is (2S)-2-bromo-3-phenylpropanoyl chloride.
What is the SMILES notation for (2S)-2-bromo-3-phenylpropanoyl chloride?
The canonical SMILES for (2S)-2-bromo-3-phenylpropanoyl chloride is O=C(Cl)[C@@H](Br)Cc1ccccc1.
What is the InChIKey of (2S)-2-bromo-3-phenylpropanoyl chloride?
The InChIKey is PLTQBSSKEGUDLB-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H8BrClO/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2/t8-/m0/s1.
What are the key properties of (2S)-2-bromo-3-phenylpropanoyl chloride?
(2S)-2-bromo-3-phenylpropanoyl chloride has a molecular weight of 247.52 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-3-phenylpropanoyl chloride is sourced from PubChem (CID 87208582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).