-
Name
DIMETHYL 1,4-CUBANEDICARBOXYLATE
- EINECS
- CAS No. 29412-62-2
- Article Data17
- CAS DataBase
- Density 1.684 g/cm3
- Solubility
- Melting Point 163-165 °C(lit.)
- Formula C12H12O4
- Boiling Point 270 °C at 760 mmHg
- Molecular Weight 220.225
- Flash Point 131.3 °C
- Transport Information
- Appearance
- Safety 22-24/25
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Pentacyclo[4.2.0.02,5.03,8.04,7]octane-1,4-dicarboxylicacid, dimethyl ester (7CI,8CI,9CI);1,4-Bis(methoxycarbonyl)cubane;Dimethyl1,4-cubanedicarboxylate;NSC 124104;
- PSA 52.60000
- LogP 0.07040
Dimethyl 1,4-cubanedicarboxylate Specification
The Dimethyl 1,4-cubanedicarboxylate, with the CAS registry number 29412-62-2, is also called Cubane-1,4-dicarboylic acid dimethyl ester. The molecular formula of the chemical is C12H12O4. While dealing with this chemical, you should be cautious not to breathe dust and avoid contact with skin and eyes.
The characteristics of this chemical are as followings: (1)ACD/LogP: 0.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.36; (4)ACD/LogD (pH 7.4): 0.36; (5)ACD/BCF (pH 5.5): 1.11; (6)ACD/BCF (pH 7.4): 1.11; (7)ACD/KOC (pH 5.5): 37.62; (8)ACD/KOC (pH 7.4): 37.62; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.704; (14)Molar Refractivity: 50.8 cm3; (15)Molar Volume: 130.7 cm3; (16)Polarizability: 20.14×10-24cm3; (17)Surface Tension: 82.8 dyne/cm; (18)Density: 1.684 g/cm3; (19)Flash Point: 131.3 °C; (20)Enthalpy of Vaporization: 50.81 kJ/mol; (21)Boiling Point: 270 °C at 760 mmHg; (22)Vapour Pressure: 0.00702 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC)C24C1C5C3(C(=O)OC)C1C2C3C45
(2)InChI: InChI=1/C12H12O4/c1-15-9(13)11-3-6-4(11)8-5(11)7(3)12(6,8)10(14)16-2/h3-8H,1-2H3
(3)InChIKey: OXBMFCGRQJNAOY-UHFFFAOYAD
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