Benzeneacetic acid,3-methoxy-5-(1-methylethyl)- supplier

Name
3-Isopropyl-5-methoxyphenylacetic acid
EINECS
CAS No. 51028-84-3
Density 1.09 g/cm³
Solubility
Melting Point
Formula C₁₂H₁₆O₃
Boiling Point 333.5 °C at 760 mmHg
Molecular Weight 208.257
Flash Point 124.7 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-Methoxy-5-isopropylphenylaceticacid;
PSA 46.53000
LogP 2.44570

Benzeneacetic acid,3-methoxy-5-(1-methylethyl)- Specification

The Benzeneacetic acid,3-methoxy-5-(1-methylethyl)-, with the CAS registry number 51028-84-3, is also known as [3-Methoxy-5-(propan-2-yl)phenyl]acetic acid. This chemical's molecular formula is C₁₂H₁₆O₃ and molecular weight is 208.2536. What's more, its IUPAC name is 2-(3-Methoxy-5-propan-2-ylphenyl)acetic acid. In addition, this chemical's classification code is Drug / Therapeutic Agent.

Physical properties about Benzeneacetic acid,3-methoxy-5-(1-methylethyl)- are: (1)ACD/LogP: 2.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.42; (4)ACD/LogD (pH 7.4): -0.35; (5)ACD/BCF (pH 5.5): 3.41; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 34.95; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.521; (14)Molar Refractivity: 58.23 cm³; (15)Molar Volume: 190.9 cm³; (16)Polarizability: 23.08×10^-24 cm³; (17)Surface Tension: 39 dyne/cm; (18)Density: 1.09 g/cm³; (19)Flash Point: 124.7 °C; (20)Enthalpy of Vaporization: 60.84 kJ/mol; (21)Boiling Point: 333.5 °C at 760 mmHg; (22)Vapour Pressure: 5.39E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)Cc1cc(OC)cc(c1)C(C)C
(2) InChI: InChI=1/C12H16O3/c1-8(2)10-4-9(6-12(13)14)5-11(7-10)15-3/h4-5,7-8H,6H2,1-3H3,(H,13,14)
(3) InChIKey: QNAQRLMGXWACIL-UHFFFAOYAM

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	1601mg/kg (1601mg/kg)		Journal of Medicinal Chemistry. Vol. 20, Pg. 709, 1977.

Product Name

3-Isopropyl-5-methoxyphenylacetic acid

Benzeneacetic acid,3-methoxy-5-(1-methylethyl)- Specification

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