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Name |
Benzoic acid,4-chloro-3-[[(1,1-dimethylethoxy)carbonyl]amino]- |
EINECS | N/A |
CAS No. | 160450-12-4 | Density | 1.338 g/cm3 |
PSA | 75.63000 | LogP | 3.45820 |
Solubility | N/A | Melting Point |
N/A |
Formula | C12H14ClNO4 | Boiling Point | 352.4 °C at 760 mmHg |
Molecular Weight | 271.7 | Flash Point | 166.9 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
BOC-3-AMINO-4-CHLOROBENZOIC ACID;N-BOC-3-AMINO-4-CHLOROBENZOIC ACID |
Article Data | 1 |
The Benzoic acid,4-chloro-3-[[(1,1-dimethylethoxy)carbonyl]amino]-, with CAS registry number 160450-12-4, has the systematic name of 2-[(tert-butoxycarbonyl)amino]-4-chlorobenzoic acid. Besides this, it is also called N-Boc-3-amino-4-chlorobenzoic acid. And the chemical formula of this chemical is C12H14ClNO4.
Physical properties of Benzoic acid,4-chloro-3-[[(1,1-dimethylethoxy)carbonyl]amino]-: (1)ACD/LogP: 4.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.78; (4)ACD/LogD (pH 7.4): 1.71; (5)ACD/BCF (pH 5.5): 25.26; (6)ACD/BCF (pH 7.4): 2.13; (7)ACD/KOC (pH 5.5): 94.2; (8)ACD/KOC (pH 7.4): 7.94; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.584; (14)Molar Refractivity: 67.95 cm3; (15)Molar Volume: 202.9 cm3; (16)Polarizability: 26.94×10-24cm3; (17)Surface Tension: 51.3 dyne/cm; (18)Density: 1.338 g/cm3; (19)Flash Point: 166.9 °C; (20)Enthalpy of Vaporization: 63.02 kJ/mol; (21)Boiling Point: 352.4 °C at 760 mmHg; (22)Vapour Pressure: 1.42E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1c(cc(Cl)cc1)NC(=O)OC(C)(C)C
(2)InChI: InChI=1/C12H14ClNO4/c1-12(2,3)18-11(17)14-9-6-7(13)4-5-8(9)10(15)16/h4-6H,1-3H3,(H,14,17)(H,15,16)
(3)InChIKey: PJFHAVFRBIRVQD-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C12H14ClNO4/c1-12(2,3)18-11(17)14-9-6-7(13)4-5-8(9)10(15)16/h4-6H,1-3H3,(H,14,17)(H,15,16)
(5)Std. InChIKey: PJFHAVFRBIRVQD-UHFFFAOYSA-N