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CAS No.: | 53440-12-3 |
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Name: | 1,2,3,4-TETRAHYDRO-2-NAPHTHOIC ACID |
Article Data: | 24 |
Molecular Structure: | |
Formula: | C11H12O2 |
Molecular Weight: | 176.215 |
Synonyms: | 2-Naphthoic acid, 1,2,3,4-tetrahydro-; |
EINECS: | 258-553-0 |
Density: | 1.186 g/cm3 |
Melting Point: | 93-96 °C(lit.) |
Boiling Point: | 343.9 °C at 760 mmHg |
Flash Point: | 156.9 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 37.30000 |
LogP: | 1.87610 |
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The 2-Naphthalenecarboxylicacid, 1,2,3,4-tetrahydro-, with the CAS registry number of 53440-12-3, is also known as 2-Naphthoic acid, 1,2,3,4-tetrahydro-. Its EINECS registry number is 258-553-0. Its molecular formula is C11H12O2 and molecular weight is 176.21. What's more, its IUPAC name is 1,2,3,4-Tetrahydronaphthalene-2-carboxylic acid. In addition, it must be stored in airtight containers and placed in a dry, cool place.
Physical properties about the 2-Naphthalenecarboxylicacid, 1,2,3,4-tetrahydro- are: (1)ACD/LogP: 2.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.71; (4)ACD/LogD (pH 7.4): -0.1; (5)ACD/BCF (pH 5.5): 6.83; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 72.83; (8)ACD/KOC (pH 7.4): 1.14; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.576; (14)Molar Refractivity: 49.14 cm3; (15)Molar Volume: 148.5 cm3; (16)Surface Tension: 48.9 dyne/cm; (17)Density: 1.186 g/cm3; (18)Flash Point: 156.9 °C; (19)Enthalpy of Vaporization: 62.03 kJ/mol; (20)Boiling Point: 343.9 °C at 760 mmHg; (21)Vapour Pressure: 2.61E-05 mmHg at 25 °C.
Preparation: this chemical can be obtained by 3-Methoxy-[2]naphthoic acid. The reaction needs reagents Li, NH3 and solvent Tetrahydrofuran. The reaction time is 30 min with reaction temperature of °C. The yield is about 85 %.
Uses: it is used to produce other chemicals. For example, it is used to produce C22H22O3. This reaction needs reagent Tetracyanoethylene. Meanwhile, it needs solvent Benzene. The reaction time is 3 h with reaction temperature of 80 °C. The yield is about 50 %.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In addition, during using it, wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)C2Cc1c(cccc1)CC2
(2) InChI: InChI=1/C11H12O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-4,10H,5-7H2,(H,12,13)
(3) InChIKey: NTAGXJQHJQUOOA-UHFFFAOYAR