2-Chloro-3-phenylpropanoic acid

HCID 344730

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 7474-06-8
Standard SMILES: O=C(O)C(Cl)Cc1ccccc1
InChIKey: LIDRHDRWTSPELB-UHFFFAOYSA-N
Molecular formula: C9H9ClO2
Average molar mass: 184.62 g/mol
Monoisotopic mass: 184.02910721

Names & identifiers

Preferred name: 2-Chloro-3-phenylpropanoic acid
IUPAC: 2-chloro-3-phenylpropanoic acid

Names & synonyms

2-chloro-3-phenylpropanoic acid7474-06-8DTXSID60322679RefChem:258603DTXCID60273798NSC401807chloro-3-phenylpropanoic acidSCHEMBL1566396SCHEMBL69586212-chloro-3-phenylpropionic acid2-chloro-3-phenyl-propionic acidLIDRHDRWTSPELB-UHFFFAOYSA-N

Show more names

NSC-401807SB47752BENZENEPROPANOIC ACID, A-CHLORO-, (AR)-(R)-2-CHLORO-3-PHENYLPROPANOIC ACID;(R)-(-)-2-CHLORO 3-PHENYLPROPIONIC ACID

Database identifiers

CAS: 7474-06-8
PubChem CID: 344730
DTXSID: DTXSID60322679
Nikkaji: J2.824.456H

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 153

Related reactions

8 records

New reaction record

HRID 93194As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 107070As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 116342As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 172131As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 672046As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 819528As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 2141235As reactantTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

HRID 2336828As productTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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