7-Nitroquinoline
Basic information
- CAS
613-51-4- Standard SMILES
O=[N+]([O-])c1ccc2cccnc2c1- InChIKey
MXKZSCXYMSXOAO-UHFFFAOYSA-N- Molecular formula
- C9H6N2O2
- Average molar mass
- 174.16 g/mol
- Monoisotopic mass
- 174.04292743
Names & identifiers
- Preferred name
- 7-Nitroquinoline
- IUPAC
- 7-nitroquinoline
- English name
- 7-Nitro-quinoline
- Molecular formula
- C9H6N2O2
- Molecular weight
- 174.16
Names & synonyms
7-NitroquinolineQUINOLINE, 7-NITRO-NSC 137449BRN 0136189DTXSID10210198RefChem:106420DTXCID10132689964-508-25-20-07-00327 (Beilstein Handbook Reference)InChI=1/C9H6N2O2/c12-11(13)8-4-3-7-2-1-5-10-9(7)6-8/h1-6MXKZSCXYMSXOAO-UHFFFAOYSA-N613-51-4
Show more names
AKOS 212-557-Nitroquinolint7-Nitro-tetrahydroquinoline
7-nitro-quinolineMFCD00234498YX74MF3NVSUNII-YX74MF3NVSNSC137449NSC-137449MLS002920404SCHEMBL1012937
Database identifiers
- CAS
613-51-4- PubChem CID
- 11946
- DTXSID
DTXSID10210198- UNII
- YX74MF3NVS
- EC Number
- 964-508-2
- Nikkaji
- J84.929D
Properties
Computed structural properties
- XLogP
- 1.8
- 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
LogP1.82
Physicochemical properties
- Melting point
- 132.5 °C · 132.5°C
- Boiling point
- 305.12 °C · 305.12°C (rough estimate)
- Density
- 1.219 · 1.2190 (estimate)
- refractive index
- 1.682 · 1.6820 (rough estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- solid
- pka
- 1.25 · 1.25±0.14(Predicted)
- color
- Light yellow to yellow
- InChI
- InChI=1S/C9H6N2O2/c12-11(13)8-4-3-7-2-1-5-10-9(7)6-8/h1-6H
- InChIKey
- MXKZSCXYMSXOAO-UHFFFAOYSA-N
- SMILES
- N1C2C(=CC=C([N+]([O-])=O)C=2)C=CC=1
- FDA UNII
- 74 MF3NVS · YX74MF3NVS
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- HS Code
- 2933499090 · 2933499090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2933499090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
5 records
Compound notes
Loading…