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Name
4-(TERT-BUTOXYCARBONYL)BENZOIC ACID
- EINECS
- CAS No. 20576-82-3
- Article Data15
- CAS DataBase
- Density 1.173 g/cm3
- Solubility
- Melting Point 209-212 °C
- Formula C12H14O4
- Boiling Point 351.814 °C at 760 mmHg
- Molecular Weight 222.241
- Flash Point 132.799 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
-
Hazard Symbols
Xi
- Synonyms 1,4-Benzenedicarboxylicacid, mono(1,1-dimethylethyl) ester (9CI);Terephthalic acid, mono-tert-butylester (8CI);4-(Boc)benzoic acid;4-tert-Butoxycarbonylbenzoic acid;Mono-tert-butyl terephthalate;tert-Butyl hydrogen terephthalate;tert-Butylterephthalate;4-(tert-Butoxycarbonyl)benzoic acid;
- PSA 63.60000
- LogP 2.34010
1,4-Benzenedicarboxylicacid, 1-(1,1-dimethylethyl) ester Specification
The CAS register number of 1,4-Benzenedicarboxylicacid, 1-(1,1-dimethylethyl) ester is 20576-82-3. It also can be called as tert-Butyl hydrogen terephthalate and the systematic name about this chemical is 4-(tert-butoxycarbonyl)benzoic acid. The molecular formula about this chemical is C12H14O4 and the molecular weight is 222.24.
Physical properties about 1,4-Benzenedicarboxylicacid, 1-(1,1-dimethylethyl) ester are: (1)ACD/LogP: 3.53; (2)ACD/LogD (pH 5.5): 1.8; (3)ACD/LogD (pH 7.4): 0.5; (4)ACD/BCF (pH 5.5): 5.29; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 36.97; (7)ACD/KOC (pH 7.4): 1.86; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 52.6 Å2; (12)Index of Refraction: 1.533; (13)Molar Refractivity: 58.82 cm3; (14)Molar Volume: 189.4 cm3; (15)Polarizability: 23.31x10-24cm3; (16)Surface Tension: 44.3 dyne/cm; (17)Flash Point: 132.8 °C; (18)Enthalpy of Vaporization: 62.95 kJ/mol; (19)Boiling Point: 351.8 °C at 760 mmHg; (20)Vapour Pressure: 1.49E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)c1ccc(cc1)C(=O)O
(2)InChI: InChI=1/C12H14O4/c1-12(2,3)16-11(15)9-6-4-8(5-7-9)10(13)14/h4-7H,1-3H3,(H,13,14)
(3)InChIKey: ILBDCOLCHNVWNS-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C12H14O4/c1-12(2,3)16-11(15)9-6-4-8(5-7-9)10(13)14/h4-7H,1-3H3,(H,13,14)
(5)Std. InChIKey: ILBDCOLCHNVWNS-UHFFFAOYSA-N
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