Benzoic acid,4-chloro-3-[[(1,1-dimethylethoxy)carbonyl]amino]- supplier

Name
N-BOC-3-AMINO-4-CHLOROBENZOIC ACID
EINECS
CAS No. 160450-12-4
Article Data1
CAS DataBase
Density 1.338 g/cm³
Solubility
Melting Point
Formula C₁₂H₁₄ClNO₄
Boiling Point 352.4 °C at 760 mmHg
Molecular Weight 271.7
Flash Point 166.9 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms BOC-3-AMINO-4-CHLOROBENZOIC ACID;N-BOC-3-AMINO-4-CHLOROBENZOIC ACID
PSA 75.63000
LogP 3.45820

Benzoic acid,4-chloro-3-[[(1,1-dimethylethoxy)carbonyl]amino]- Specification

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

Product Name

N-BOC-3-AMINO-4-CHLOROBENZOIC ACID

Benzoic acid,4-chloro-3-[[(1,1-dimethylethoxy)carbonyl]amino]- Specification

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