CAS 83846-66-6 1-(p-Tolyl)cyclopropanecarboxylic acid (HCID 98639)

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Basic information

CAS: 83846-66-6
Standard SMILES: Cc1ccc(C2(C(=O)O)CC2)cc1
InChIKey: AYUGAOYMYXSOKU-UHFFFAOYSA-N
Molecular formula: C11H12O2
Average molar mass: 176.21 g/mol
Monoisotopic mass: 176.08372962

Names & identifiers

Preferred name: 1-(p-Tolyl)cyclopropanecarboxylic acid
IUPAC: 1-(4-methylphenyl)cyclopropane-1-carboxylic acid
English name: 1-(4-Methylphenyl)-1-cyclopropanecarboxylic acid
Molecular formula: C11H12O2
Molecular weight: 176.21

Names & synonyms

83846-66-61-(p-Tolyl)cyclopropanecarboxylic acid1-(4-Methylphenyl)-1-cyclopropanecarboxylic acid1-(4-methylphenyl)cyclopropanecarboxylic acidWB8J6QFB9T1-p-tolylcyclopropanecarboxylic acidCYCLOPROPANECARBOXYLIC ACID, 1-(4-METHYLPHENYL)-EINECS 281-043-4NSC-156080DTXSID40232742NSC 156080RefChem:74764

Show more names

1-(4-METHYLPHENYL)-1-CYCLOPROPANECARBOXYLIC ACID, 981-(4-Methylphenyl)-1-cyclopropanecarboxylic acid, 98% 10GR

DTXCID70155233281-043-41-(4-methylphenyl)cyclopropane-1-carboxylic acidMFCD000669181-(p-Tolyl)cyclopropane-1-carboxylic acid1-(4-Methylphenyl)cyclopropanecarboxylic Acid; 1-(4-Methylphenyl)cyclopropane-1-carboxylic Acid; 1-p-Tolylcyclopropanecarboxylic Acid; NSC 156080NSC156080UNII-WB8J6QFB9T

Database identifiers

CAS: 83846-66-6
PubChem CID: 98639
DTXSID: DTXSID40232742
UNII: WB8J6QFB9T
EC Number: 281-043-4

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 210

Physicochemical properties

Melting point: 109 °C · 109 °C
Boiling point: 267.83 °C · 267.83°C (rough estimate)
Density: 1.0558 · 1.0558 (rough estimate)
refractive index: 1.51 · 1.5100 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly, Sonicated)
form: Solid
pka: 4.39 · 4.39±0.20(Predicted)
color: White to Off-White
InChI: InChI=1S/C11H12O2/c1-8-2-4-9(5-3-8)11(6-7-11)10(12)13/h2-5H,6-7H2,1H3,(H,12,13)
InChIKey: AYUGAOYMYXSOKU-UHFFFAOYSA-N
SMILES: C1(C2=CC=C(C)C=C2)(C(O)=O)CC1
FDA UNII: 8 J6QFB9T · WB8J6QFB9T
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements