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

C18H19ClO3 — CID 88841488

IUPAC2-(4-methylphenyl)acetic acid;2-(4-methylphenyl)acetyl chloride
SMILESCc1ccc(CC(=O)Cl)cc1.Cc1ccc(CC(=O)O)cc1
InChIInChI=1S/C9H9ClO.C9H10O2/c2*1-7-2-4-8(5-3-7)6-9(10)11/h2-5H,6H2,1H3;2-5H,6H2,1H3,(H,10,11)
InChIKeyHFWHRRXBAFIFLC-UHFFFAOYSA-N
MW318.80 g/mol
LogP3.93
Rot. Bonds4

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

2-(4-methylphenyl)acetic acid;2-(4-methylphenyl)acetyl chloride (PubChem CID 88841488) has the molecular formula C18H19ClO3 and a molecular weight of 318.80 g/mol. Its IUPAC name is 2-(4-methylphenyl)acetic acid;2-(4-methylphenyl)acetyl chloride.

Molecular Properties

Compound Name2-(4-methylphenyl)acetic acid;2-(4-methylphenyl)acetyl chloride
PubChem CID88841488
Molecular FormulaC18H19ClO3
Molecular Weight318.80 g/mol
Exact Mass318.10
IUPAC Name2-(4-methylphenyl)acetic acid;2-(4-methylphenyl)acetyl chloride
SMILESCc1ccc(CC(=O)Cl)cc1.Cc1ccc(CC(=O)O)cc1
InChIInChI=1S/C9H9ClO.C9H10O2/c2*1-7-2-4-8(5-3-7)6-9(10)11/h2-5H,6H2,1H3;2-5H,6H2,1H3,(H,10,11)
InChIKeyHFWHRRXBAFIFLC-UHFFFAOYSA-N
XLogP3.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 53.93
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;carbanide;2-(4-methylphenyl)acetic acid
CID 161212911
2-(4-bromophenyl)acetic acid;2-(4-bromophenyl)acetyl chloride
CID 87964783
2-(4-phenylphenyl)acetyl chloride
CID 11264727
2-[4-(2-oxopropyl)phenyl]acetyl chloride
CID 145140807
2-[4-(2,5-dimethylphenyl)phenyl]acetic acid
CID 82044426
2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345550
2-(4-acetylphenyl)acetyl chloride
CID 19746515
2-(4-aminophenyl)acetyl chloride;ethane
CID 143474750
2-(4-benzylphenyl)acetyl chloride
CID 18187385
2-(6-methylnaphthalen-2-yl)acetic acid
CID 13199360
(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2-(4-methylphenyl)acetic acid;hydrochloride
CID 21117704
zinc;2-phenylacetyl chloride;dichloride
CID 175497500

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)acetic acid;2-(4-methylphenyl)acetyl chloride?
The IUPAC name of 2-(4-methylphenyl)acetic acid;2-(4-methylphenyl)acetyl chloride (CID 88841488) is 2-(4-methylphenyl)acetic acid;2-(4-methylphenyl)acetyl chloride.
What is the SMILES notation for 2-(4-methylphenyl)acetic acid;2-(4-methylphenyl)acetyl chloride?
The canonical SMILES for 2-(4-methylphenyl)acetic acid;2-(4-methylphenyl)acetyl chloride is Cc1ccc(CC(=O)Cl)cc1.Cc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-(4-methylphenyl)acetic acid;2-(4-methylphenyl)acetyl chloride?
The InChIKey is HFWHRRXBAFIFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO.C9H10O2/c2*1-7-2-4-8(5-3-7)6-9(10)11/h2-5H,6H2,1H3;2-5H,6H2,1H3,(H,10,11).
What are the key properties of 2-(4-methylphenyl)acetic acid;2-(4-methylphenyl)acetyl chloride?
2-(4-methylphenyl)acetic acid;2-(4-methylphenyl)acetyl chloride has a molecular weight of 318.80 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)acetic acid;2-(4-methylphenyl)acetyl chloride is sourced from PubChem (CID 88841488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).