tert-Butyl 7-bromo-3,4-dihydroisoquinoline-2(1H)-carboxylate supplier

Name
TERT-BUTYL 7-BROMO-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXYLATE
EINECS
CAS No. 258515-65-0
Article Data20
CAS DataBase
Density 1.353 g/cm³
Solubility
Melting Point
Formula C₁₄H₁₈BrNO₂
Boiling Point 374.2 °C at 760 mmHg
Molecular Weight 312.206
Flash Point 180.1 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2(1H)-Isoquinolinecarboxylic acid, 7-bromo-3,4-dihydro-, 1,1-dimethylethyl ester;
PSA 29.54000
LogP 3.68020

tert-Butyl 7-bromo-3,4-dihydroisoquinoline-2(1H)-carboxylate Specification

The 7-Bromo-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester is an organic compound with the formula C₁₄H₁₈BrNO₂. The systematic name of this chemical is tert-butyl 7-bromo-3,4-dihydroisoquinoline-2(1H)-carboxylate. With the CAS registry number 258515-65-0, it is also named as 2(1H)-isoquinolinecarboxylic acid, 7-bromo-3,4-dihydro-, 1,1-dimethylethyl ester.

Physical properties about 7-Bromo-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester are: (1)ACD/LogP: 3.72; (2)ACD/LogD (pH 5.5): 3.72; (3)ACD/LogD (pH 7.4): 3.72; (4)ACD/BCF (pH 5.5): 392.24; (5)ACD/BCF (pH 7.4): 392.24; (6)ACD/KOC (pH 5.5): 2500.74; (7)ACD/KOC (pH 7.4): 2500.74; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 29.54 Å²; (11)Index of Refraction: 1.559; (12)Molar Refractivity: 74.49 cm³; (13)Molar Volume: 230.6 cm³; (14)Polarizability: 29.53×10^-24cm³; (15)Surface Tension: 43.3 dyne/cm; (16)Density: 1.353 g/cm³; (17)Flash Point: 180.1 °C; (18)Enthalpy of Vaporization: 62.16 kJ/mol; (19)Boiling Point: 374.2 °C at 760 mmHg; (20)Vapour Pressure: 8.48E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)N1Cc2cc(Br)ccc2CC1
(2)InChI: InChI=1/C14H18BrNO2/c1-14(2,3)18-13(17)16-7-6-10-4-5-12(15)8-11(10)9-16/h4-5,8H,6-7,9H2,1-3H3
(3)InChIKey: PWPKRLMPHNRWHK-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C14H18BrNO2/c1-14(2,3)18-13(17)16-7-6-10-4-5-12(15)8-11(10)9-16/h4-5,8H,6-7,9H2,1-3H3
(5)Std. InChIKey: PWPKRLMPHNRWHK-UHFFFAOYSA-N

Product Name

TERT-BUTYL 7-BROMO-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXYLATE

tert-Butyl 7-bromo-3,4-dihydroisoquinoline-2(1H)-carboxylate Specification

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