2-(2-Isopropyl-5-methylphenoxy)acetic Acid - CAS 5333-40-4

Catalog:	BB028151
Product Name:	2-(2-Isopropyl-5-methylphenoxy)acetic Acid
CAS:	5333-40-4
Synonyms:	2-(5-methyl-2-propan-2-ylphenoxy)acetic acid; 2-(5-methyl-2-propan-2-ylphenoxy)acetic acid

Technical Data

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Computed Properties

IUPAC Name:	2-(5-methyl-2-propan-2-ylphenoxy)acetic acid
Description:	2-(2-Isopropyl-5-methylphenoxy)acetic Acid (CAS# 5333-40-4) is a useful research chemical.
Molecular Weight:	208.25
Molecular Formula:	C12H16O3
Canonical SMILES:	CC1=CC(=C(C=C1)C(C)C)OCC(=O)O
InChI:	InChI=1S/C12H16O3/c1-8(2)10-5-4-9(3)6-11(10)15-7-12(13)14/h4-6,8H,7H2,1-3H3,(H,13,14)
InChI Key:	MURZAHIYMVFXCF-UHFFFAOYSA-N
Boiling Point:	340.3 °C at 760 mmHg
Density:	1.09 g/cm³
MDL:	MFCD00021757
LogP:	2.58180

Publication Number	Title	Priority Date
WO-2021097552-A1	Peptides, compounds, compositions and methods for inhibiting sox9 dimerization	20191122
CA-3048827-A1	Monoterpenoid/phenylpropanoid-containing compounds and methods of their making and use as herbicides	20160823
EP-3503725-A1	Monoterpenoid/phenylpropanoid containing compounds and methods of their making and use as insecticidal baits	20160823
EP-3503727-A1	Monoterpenoid/phenylpropanoid-containing compounds and methods of their making and use as herbicides	20160823
JP-2019524867-A	Monoterpenoid / phenylpropanoid-containing compounds and methods for their production and use as herbicides	20160823

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[1006443-01-1]
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GHS Hazard Statement:	H302 (97.44%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	213
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	208.109944368
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	208.109944368
Rotatable Bond Count:	4
Topological Polar Surface Area:	46.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2