3D Mol Similar

8-BROMO-5-NITRO-ISOQUINOLINE

Iupac Name：8-bromo-5-nitroisoquinoline

CAS No.: 252861-41-9

Molecular Weight：253.05

Modify Date.: 2022-11-23 19:30

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1. Names and Identifiers

1.1 Name: 8-BROMO-5-NITRO-ISOQUINOLINE
1.2 Synonyms: 8-BROMO-5-NITRO-ISOQUINOLINE Isoquinoline, 8-bromo-5-nitro-

1.3 CAS No.: 252861-41-9

1.4 CID: 18373975

1.5 Molecular Formula: C9H5BrN2O2 (isomer)

1.6 Inchi: InChI=1S/C9H5BrN2O2/c10-8-1-2-9(12(13)14)6-3-4-11-5-7(6)8/h1-5H

1.7 InChkey: BCQCHGICDSWPJK-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=CC(=C2C=NC=CC2=C1[N+](=O)[O-])Br

1.9 Isomers Smiles: C1=CC(=C2C=NC=CC2=C1[N+](=O)[O-])Br

2. Properties

2.1 Density: 1.747

2.1 Boiling point: 386.9 °C at 760 mmHg

2.1 Refractive index: 1.707

2.1 Flash Point: 386.9 °C at 760 mmHg

2.1 Precise Quality: 251.95300

2.1 PSA: 58.71000

2.1 logP: 3.42870

2.1 pKa: 2.81±0.36(Predicted)

3. Safety and Handling

3.1 Hazard Declaration: H302

3.1 Caution Statement: P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, P501

3.1 Specification

The 8-Bromo-5-nitroisoquinoline with the cas number 252861-41-9, is also called isoquinoline, 8-bromo-5-nitro- .The product Category of this chemical is API intermediates.The properties of the 8-Bromo-5-nitroisoquinoline are: (1)#H bond acceptors: 4 ; (2)#H bond donors: 0 ; (3)#Freely Rotating Bonds: 1 ; (4)Polar Surface Area: 58.71Å² ; (5)Index of Refraction: 1.707 ; (6)Molar Refractivity: 56.42 cm³ ; (7)Molar Volume: 144.7 cm³ ; (8)Polarizability: 22.36×10^-24cm³ ; (9)Surface Tension: 65 dyne/cm ; (10)Enthalpy of Vaporization: 61.11 kJ/mol; (11)Vapour Pressure: 7.6×10^-6 mmHg at 25°C.

This product can be supplied by thr following suppliers: (1)BePharm,Ltd. ; (2)Shanghai Sinch Parmaceuticals Tech. Co. Ltd. ; (3)B&S Group (Asia) Ltd.; (4)Shanghai PI Chemicals Ltd.; (5)Suzhou Rovathin Foreign Trade Co.,Ltd.; (6)Nanjing Chemlin Chemical Co., Ltd.; (7)Bridge Organics ; (8)Ark Pharm, Inc.; (9)3B Scientific Corporation .

You can still convert the following datas into molecular structure :
1.O=N(=O)c2ccc(Br)c1cnccc12
2.InChI=1/C9H5BrN2O2/c10-8-1-2-9(12(13)14)6-3-4-11-5-7(6)8/h1-5H

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4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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5. Computational chemical data

Molecular Weight: 253.05g/mol
Molecular Formula: C₉H₅BrN₂O₂
Compound Is Canonicalized: True
XLogP3-AA: 2.6
Exact Mass: 251.95344
Monoisotopic Mass: 251.95344
Complexity: 231
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 58.7
Heavy Atom Count: 14
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBzMAAAEAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHABEAAABrAjBGgQ8wNIYUAChAjRnRwCCgCAxAiQo2CA4ZLoIIGLAkJGEIAhggADIyhcQgIAOgAAgUAASgAAAAECgACUAAAAAAAAAAA==