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| CAS No.: | 4316-23-8 |
|---|---|
| Name: | 4-Methylphthalic acid |
| Molecular Structure: | |
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|
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| Formula: | C9H8O4 |
| Molecular Weight: | 180.16 |
| Synonyms: | Phthalicacid, 4-methyl- (6CI,7CI,8CI);4-Methyl-1,2-benzenedicarboxylic acid;4-Methylphthalic acid;NSC 83573; |
| EINECS: | 224-333-8 |
| Density: | 1.377g/cm3 |
| Melting Point: | 146-148 °C(lit.) |
| Boiling Point: | 390.9 °C at 760 mmHg |
| Flash Point: | 204.4 °C |
| Solubility: | 3.984g/L(room temperature) |
| Appearance: | white powder. |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 74.60000 |
| LogP: | 1.39140 |
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Specification
The 4-Methylphthalic acid, with the CAS registry number 4316-23-8 and EINECS registry number 224-333-8, has the systematic name of 4-methylbenzene-1,2-dicarboxylic acid. The molecular formula of the chemical is C9H8O4. And it belongs to the following product categories: Phthalic Acids, Esters and Derivatives; Carboxylic Acid Monomers; Monomers; Polymer Science.
The characteristics of this chemical are as followings: (1)ACD/LogP: 1.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.37; (4)ACD/LogD (pH 7.4): -2.83; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.603; (14)Molar Refractivity: 44.93 cm3; (15)Molar Volume: 130.7 cm3; (16)Polarizability: 17.81×10-24cm3; (17)Surface Tension: 63.5 dyne/cm; (18)Density: 1.377 g/cm3; (19)Flash Point: 204.4 °C; (20)Enthalpy of Vaporization: 67.54 kJ/mol; (21)Boiling Point: 390.9 °C at 760 mmHg; (22)Vapour Pressure: 8.24E-07 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c1c(cc(cc1)C)C(=O)O
(2)InChI: InChI=1/C9H8O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
(3)InChIKey: CWJJAFQCTXFSTA-UHFFFAOYAY