Basic information
- CAS
607-34-1- Standard SMILES
O=[N+]([O-])c1cccc2ncccc12- InChIKey
NDDZXHOCOKCNBM-UHFFFAOYSA-N- Molecular formula
- C9H6N2O2
- Average molar mass
- 174.16 g/mol
- Monoisotopic mass
- 174.04292743
Overview
structure given in first source
Names & identifiers
- Preferred name
- 5-Nitroquinoline
- IUPAC
- 5-nitroquinoline
- English name
- 5-Nitroquinoline
- Molecular formula
- C9H6N2O2
- Molecular weight
- 174.16
Names & synonyms
5-Nitroquinoline607-34-1QUINOLINE, 5-NITRO-XHP5J23AZ5DTXSID8075255NSC-65583RefChem:103276DTXCID1042861210-134-3MFCD000067905-Nitro-quinolineEINECS 210-134-3
Show more names
AKOS 922735-NitroquinoL5-Nitrochinolin5-nitro-quinolinQuinoline,5-nitro-5-Nitroquinoline>5-Nitroquinoline,99%5-NITROQUINOLINE 98+%5-Nitro-1-azanaphthalene
NSC 655835-Nitroquinoline, 99%UNII-XHP5J23AZ5SCHEMBL827685CHEMBL164449STL196608PS-4966SB67468
Database identifiers
- CAS
607-34-1- PubChem CID
- 11829
- DTXSID
DTXSID8075255- ChEMBL
CHEMBL164449- UNII
- XHP5J23AZ5
- EC Number
- 210-134-3
- Nikkaji
- J2.986F
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 58.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 202
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
LogP1.86
Solubility16.3 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 71 · 71-73 °C (lit.)
- Boiling point
- 70 · 70-73°C
- Density
- 1.219 · 1.2190 (estimate)
- refractive index
- 1.682 · 1.6820 (rough estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- Water Solubility
- Slightly soluble in water
- form
- powder to crystal
- pka
- 2.8 · 2.80±0.12(Predicted)
- color
- Plates from EtOH (aq)
- InChI
- InChI=1S/C9H6N2O2/c12-11(13)9-5-1-4-8-7(9)3-2-6-10-8/h1-6H
- InChIKey
- NDDZXHOCOKCNBM-UHFFFAOYSA-N
- SMILES
- N1C2C(=C([N+]([O-])=O)C=CC=2)C=CC=1
- CAS DataBase Reference
- 607 · 607-34-1(CAS DataBase Reference)
- FDA UNII
- 5 J23AZ5 · XHP5J23AZ5
- NIST Chemistry Reference
- 5 · Quinoline, 5-nitro-(607-34-1)
- EPA Substance Registry System
- 5 · 5-Nitroquinoline (607-34-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H351
- Precautionary statements
- 201 · P201-P280-P301+P312-P302+P352+P312-P304+P340+P312-P308+P313
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21/22-40-68-36/37/38
- Safety Statements
- 7 · 7-22-36-45-36/37/39-26
- WGK Germany
- 3 · 3
- RTECS
- 1850000 · VC1850000
- Hazard Note
- Irritant
- HS Code
- 29334900 · 29334900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralCarc. 2
- Toxicity
- 10 mg/plate · mmo-sat 10 mg/plate MUREAV 92,29,82
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- VC1850000
- hs_code
- 29334900
- Toxicity
- mmo-sat 10 mg/plate MUREAV 92,29,82
- risk_code
- 20/21/22-40-68-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 7-22-36-45-36/37/39-26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302+H312+H332-H351
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralCarc. 2
- Precautionary statements
- P201-P280-P301+P312-P302+P352+P312-P304+P340+P312-P308+P313
Chemistry & industry
Applications
Uses5-Nitroquinoline serves as a substrate for aldehyde oxidase to study oxidative and reductive transformations, including the monitoring of product formation and relative percent activity in the presence of inhibitors such as hydralazine[6].
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Related reactions
11 records
Compound notes
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