Basic information
- Name:
Benzoicacid, 3-methoxy-4-methyl-
- Superlist Name:
- 3-Methoxy-4-methylbenzoic acid
- CAS No.:
7151-68-0
- Molecular Structure:
- Formula:
- C9H10O3
- Molecular Weight:
- 166.18
- Synonyms:
- m-Anisicacid, 4-methyl- (6CI);4-Methyl-3-methoxybenzoic acid;NSC 70224;
- EINECS:
- 230-486-1
- Density:
- 1.168 g/cm3
- Melting Point:
- 152-154 °C(lit.)
- Boiling Point:
- 309.9 °C at 760 mmHg
- Flash Point:
- 126.2 °C
- Appearance:
- slightly yellow fine powder
- Hazard Symbols:
Xi- Safety Description:
- 24/25 Details
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Specification
The Benzoicacid, 3-methoxy-4-methyl-, with the CAS registry number 7151-68-0 and EINECS registry number 230-486-1, has the systematic name and IUPAC name of 3-methoxy-4-methylbenzoic acid. It is a kind of slightly yellow fine powder, and the molecular formula of the chemical is C9H10O3. What's more, while dealing with this chemical, you should avoid contacting with skin and eyes.
The characteristics of Benzoicacid, 3-methoxy-4-methyl- are as followings: (1)ACD/LogP: 2.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.21; (4)ACD/LogD (pH 7.4): -0.37; (5)ACD/BCF (pH 5.5): 2.45; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 28.82; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.54; (14)Molar Refractivity: 44.68 cm3; (15)Molar Volume: 142.2 cm3; (16)Polarizability: 17.71×10-24cm3; (17)Surface Tension: 42.7 dyne/cm; (18)Density: 1.168 g/cm3; (19)Flash Point: 126.2 °C; (20)Enthalpy of Vaporization: 58.15 kJ/mol; (21)Boiling Point: 309.9 °C at 760 mmHg; (22)Vapour Pressure: 0.000267 mmHg at 25°C.
Uses of Benzoicacid, 3-methoxy-4-methyl-: It can react with 3-bromo-propene to produce 5-allyloxy-2-phenyl-[1,3]dioxane. This reaction will need reagent tetra-n-butylammonium bromide and NaH, and the menstruum dimethylformamide. The reaction time is 2 hour with temperature of 20°C, and the yield is about 92%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c1cc(OC)c(cc1)C
(2)InChI: InChI=1/C9H10O3/c1-6-3-4-7(9(10)11)5-8(6)12-2/h3-5H,1-2H3,(H,10,11)
(3)InChIKey: CEAVPXDEPGAVDA-UHFFFAOYAE
