CAS No.42923-79-5,7-NITRO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	42923-79-5
Name:	7-NITRO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE
Article Data:	30

Formula:	C₉H₁₀N₂O₂
Molecular Weight:	178.191
Synonyms:	7-Nitro-1,2,3,4-tetrahydroisoquinoline;
EINECS:	-0
Density:	1.236 g/cm³
Boiling Point:	319.6 °C at 760 mmHg
Flash Point:	147.1 °C
PSA:	57.85000
LogP:	2.09250

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Specification

The IUPAC name of 7-Nitro-1,2,3,4-tetrahydroisoquinoline is 7-nitro-1,2,3,4-tetrahydroisoquinoline. With the CAS registry number 42923-79-5, it is also named as Isoquinoline,1,2,3,4-tetrahydro-7-nitro-. The product's molecular formula is C₉H₁₀N₂O₂ and its molecular weight is 178.19.

The other characteristics of 7-Nitro-1,2,3,4-tetrahydroisoquinoline can be summarized as: (1)ACD/LogP: 1.14; (2)# of Rule of 5 Violations: 0; (3)XLogP3-AA: 1.2; (4)H bond acceptors: 4; (5)H bond donors: 1; (6)Freely Rotating Bonds: 1; (7)Exact Mass: 178.074228; (8)MonoIsotopic Mass: 178.074228; (9)Heavy Atom Count: 13; (10)Complexity: 202; (11)Polar Surface Area: 49.06 Å²; (12)Index of Refraction: 1.585; (13)Molar Refractivity: 48.32 cm³; (14)Molar Volume: 144.1 cm³; (15)Polarizability: 19.15×10^-24cm³; (16)Surface Tension: 49.2 dyne/cm; (17)Density: 1.236 g/cm³; (18)Flash Point: 147.1 °C; (19)Enthalpy of Vaporization: 56.11 kJ/mol; (20)Boiling Point: 319.6 °C at 760 mmHg; (21)Vapour Pressure: 0.000336 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
SMILES:[O-][N+](=O)c1ccc2c(c1)CNCC2
InChI:InChI=1/C9H10N2O2/c12-11(13)9-2-1-7-3-4-10-6-8(7)5-9/h1-2,5,10H,3-4,6H2
InChIKey:YPRWYZSUBZXORL-UHFFFAOYAL
Std. InChI:InChI=1S/C9H10N2O2/c12-11(13)9-2-1-7-3-4-10-6-8(7)5-9/h1-2,5,10H,3-4,6H2
Std. InChIKey:YPRWYZSUBZXORL-UHFFFAOYSA-N