(2S)-2-(2,3-dimethylphenyl)propanoyl chloride

C11H13ClO — CID 177150078

IUPAC(2S)-2-(2,3-dimethylphenyl)propanoyl chloride
SMILESCc1cccc([C@H](C)C(=O)Cl)c1C
InChIInChI=1S/C11H13ClO/c1-7-5-4-6-10(8(7)2)9(3)11(12)13/h4-6,9H,1-3H3/t9-/m0/s1
InChIKeyHYFYPLFUWBQTKP-VIFPVBQESA-N
MW196.68 g/mol
LogP3.17
Rot. Bonds2

About (2S)-2-(2,3-dimethylphenyl)propanoyl chloride

(2S)-2-(2,3-dimethylphenyl)propanoyl chloride (PubChem CID 177150078) has the molecular formula C11H13ClO and a molecular weight of 196.68 g/mol. Its IUPAC name is (2S)-2-(2,3-dimethylphenyl)propanoyl chloride.

Molecular Properties

Compound Name(2S)-2-(2,3-dimethylphenyl)propanoyl chloride
PubChem CID177150078
Molecular FormulaC11H13ClO
Molecular Weight196.68 g/mol
Exact Mass196.07
IUPAC Name(2S)-2-(2,3-dimethylphenyl)propanoyl chloride
SMILESCc1cccc([C@H](C)C(=O)Cl)c1C
InChIInChI=1S/C11H13ClO/c1-7-5-4-6-10(8(7)2)9(3)11(12)13/h4-6,9H,1-3H3/t9-/m0/s1
InChIKeyHYFYPLFUWBQTKP-VIFPVBQESA-N
XLogP3.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.68
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-2-(2,3-dimethylphenyl)acetate
CID 62225659
(4R,7S)-2,9-bis(2,3-dimethylphenyl)-3,4,7,8-tetrahydroxydecane-5,6-dione
CID 54403518
1-(2,3-dimethylphenyl)-2-methylpropan-1-ol
CID 22486887
(2S)-2-(2,3-dimethylphenoxy)propanoyl chloride
CID 51663755
ethyl 2-(2,3-dimethylphenyl)-2-fluoroacetate
CID 79366968
2-[(2,3-dimethylphenyl)-hydroxymethyl]-3-methylbutanoic acid
CID 62396265
(2R)-2-azaniumyl-2-(2,3-dimethylphenyl)acetate
CID 7046910
methyl (3R)-3-amino-3-(2,3-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171240511
1,2-dimethyl-3-propan-2-ylbenzene;N-methylmethanamine
CID 143062777
1-(2,3-dimethylphenyl)-3-hydroxybutan-1-one
CID 162516243
2-(2,3-dimethylphenyl)butanedioic acid
CID 70454411
2-bromo-2-(2-methylphenyl)acetyl chloride
CID 130740286

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dimethylphenyl)propanoyl chloride?
The IUPAC name of (2S)-2-(2,3-dimethylphenyl)propanoyl chloride (CID 177150078) is (2S)-2-(2,3-dimethylphenyl)propanoyl chloride.
What is the SMILES notation for (2S)-2-(2,3-dimethylphenyl)propanoyl chloride?
The canonical SMILES for (2S)-2-(2,3-dimethylphenyl)propanoyl chloride is Cc1cccc([C@H](C)C(=O)Cl)c1C.
What is the InChIKey of (2S)-2-(2,3-dimethylphenyl)propanoyl chloride?
The InChIKey is HYFYPLFUWBQTKP-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13ClO/c1-7-5-4-6-10(8(7)2)9(3)11(12)13/h4-6,9H,1-3H3/t9-/m0/s1.
What are the key properties of (2S)-2-(2,3-dimethylphenyl)propanoyl chloride?
(2S)-2-(2,3-dimethylphenyl)propanoyl chloride has a molecular weight of 196.68 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dimethylphenyl)propanoyl chloride is sourced from PubChem (CID 177150078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).