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| CAS No.: | 14381-41-0 |
|---|---|
| Name: | Benzocyclobutyl-1-carboxylic acid |
| Article Data: | 14 |
| Molecular Structure: | |
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| Formula: | C9H8O2 |
| Molecular Weight: | 148.161 |
| Synonyms: | (?à)-1-Benzocyclobutencarboxylicacid;1-Benzocyclobutenecarboxylic acid;Bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid;NSC 186237; |
| Density: | 1.31 g/cm3 |
| Melting Point: | 75-77 °C(lit.) |
| Boiling Point: | 318.6 °C at 760 mmHg |
| Flash Point: | 142.4 °C |
| Hazard Symbols: |
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| Risk Codes: | R36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 37.30000 |
| LogP: | 1.41090 |
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Specification
The Benzocyclobutyl-1-carboxylic acid with cas registry number of 14381-41-0, belongs to the following product categories: (1)CARBOXYLICACID; (2)C9; (3)Carbonyl Compounds; (4)Carboxylic Acids. And its systematic name is bicyclo[4.2.0]octa-1,3,5-triene-7-carboxylic acid.
Physical properties about this chemical are: (1)ACD/LogP: 1.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.19; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 7.44; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 26.3 Å2; (12)Index of Refraction: 1.624; (13)Molar Refractivity: 39.92 cm3; (14)Molar Volume: 113 cm3; (15)Polarizability: 15.82×10-24cm3; (16)Surface Tension: 58.5 dyne/cm; (17)Enthalpy of Vaporization: 59.14 kJ/mol; (18)Vapour Pressure: 0.000149 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The Benzocyclobutyl-1-carboxylic acid irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES:O=C(O)C2c1ccccc1C2;
(2)InChI:InChI=1/C9H8O2/c10-9(11)8-5-6-3-1-2-4-7(6)8/h1-4,8H,5H2,(H,10,11);
(3)InChIKey:NYOXTUZNVYEODT-UHFFFAOYAT;
(4)Std. InChI:InChI=1S/C9H8O2/c10-9(11)8-5-6-3-1-2-4-7(6)8/h1-4,8H,5H2,(H,10,11);
(5)Std. InChIKey:NYOXTUZNVYEODT-UHFFFAOYSA-N