-
Name
(+/-)-6-CHLORO-7,8-DIHYDROXY-3-ALLYL-1-PHENYL-2,3,4,5-TETRAHYDRO-1H-3-BENZAZEPINE HYDROBROMIDE
- EINECS
- CAS No. 80751-65-1
- Article Data2
- CAS DataBase
- Density 1.234 g/cm3
- Solubility H2O: 3.7 mg/mL
- Melting Point
- Formula C19H20 Cl N O2
- Boiling Point 473.7 °C at 760 mmHg
- Molecular Weight 329.826
- Flash Point 240.3 °C
- Transport Information
- Appearance solid
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms (?à)-SKF 82958;SKF 82958;1H-3-Benzazepine-7,8-diol,6-chloro-2,3,4,5-tetrahydro-1-phenyl-3-(2-propenyl)- (9CI);
- PSA 43.70000
- LogP 4.82320
SK&F 82958 Specification
The SK&F 82958,with the CAS registry number 80751-65-1,is also known as 6-Chloro-7,8-dihydroxy-3-allyl-1-phenyl-2,3,4,5-tetrahydro-
1H-3-benzazepine.It belongs to the product categories of Pharmaceutical Intermedi.This chemical's molecular formula is C19H20ClNO2 and molecular weight is 329.82.What's more, its systematic name is 1H-3-Benzazepine-7,8-diol, 6-chloro-2,3,4,5-tetrahydro-1-
phenyl-3-(2-propenyl)-.
Physical properties about SK&F 82958 are:(1)ACD/LogP: 3.385 # of Rule of 5 Violations: 0; (2)ACD/LogD (pH 5.5): 2.32; (3)ACD/LogD (pH 7.4): 3.30; (4)ACD/BCF (pH 5.5): 18.97; (5)ACD/BCF (pH 7.4): 182.35; (6)ACD/KOC (pH 5.5): 142.50; (7)ACD/KOC (pH 7.4): 1369.82; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 5; (11)Index of Refraction: 1.616; (12)Molar Refractivity: 93.393 cm3; (13)Molar Volume: 267.23 cm3; (14)Polarizability: 37.024×10-24 cm3; (15)Surface Tension: 49.1790008544922 dyne/cm; (16)Density: 1.234 g/cm3; (17)Flash Point: 240.301 °C; (18)Enthalpy of Vaporization: 76.505 kJ/mol; (19)Boiling Point: 473.725 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES:Clc1c3c(cc(O)c1O)C(c2ccccc2)CN(CC3)C\C=C;
(2)InChI:InChI=1S/C19H20ClNO2/c1-2-9-21-10-8-14-15(11-17(22)19(23)18(14)20)16(12-21)13-6-4-3-5-7-13/h2-7,11,16,22-23H,1,8-10,12H2;
(3)InChIKey:HJWHHQIVUHOBQN-UHFFFAOYSA-N.
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