Basic information
- Standard SMILES
O=Cc1cc2c(cc1[N+](=O)[O-])OCO2- InChIKey
NRZWECORTTWSEF-UHFFFAOYSA-N- Molecular formula
- C8H5NO5
- Average molar mass
- 195.13 g/mol
- Monoisotopic mass
- 195.01677226
Overview
structure given in first source
Names & identifiers
- Preferred name
- 6-Nitro-1,3-benzodioxole-5-carboxaldehyde
- IUPAC
- 6-nitro-1,3-benzodioxole-5-carbaldehyde
- English name
- 6-Nitropiperonal
- Molecular formula
- C8H5NO5
- Molecular weight
- 195.13
Names & synonyms
6-Nitropiperonal712-97-06-Nitro-1,3-benzodioxole-5-carboxaldehyde1,3-BENZODIOXOLE-5-CARBOXALDEHYDE, 6-NITRO-NSC-40550NSC-66217ZK23XU3P8FDTXSID50221400RefChem:544100DTXCID10143891211-926-16-Nitrobenzo[d][1,3]dioxole-5-carbaldehyde
Show more names
NSC 40550NSC 662176-nitro-piperonaAKOS BBS-00006440TIMTEC-BB SBB0003356-Nitropiperonal>6-Nitropiperonal, 98+%
6-Nitro-1,3-benzodioxole-5-carbaldehyde2-Nitro-4,5-methylenedioxybenzaldehydePiperonal, 6-nitro-4,5-(methylenedioxy)-2-nitrobenzaldehydeMFCD000058291,3-Benzodioxole, 5-formyl-6-nitro-3,4-(Methylenedioxy)-6-nitrobenzaldehyde4,5-Methylenedioxy-2-nitrobenzaldehyde
Database identifiers
- CAS
712-97-0- PubChem CID
- 12840
- DTXSID
DTXSID50221400- UNII
- ZK23XU3P8F
- EC Number
- 211-926-1
- Nikkaji
- J14.068F
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 81.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 251
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 93 · 93-94 °C (lit.)
- Boiling point
- 331.78 °C · 331.78°C (rough estimate)
- Density
- 1.5671 · 1.5671 (rough estimate)
- refractive index
- 1.5282 · 1.5282 (estimate)
- storage temp.
- Hygroscopic, Refrigerator, under inert atmosphere
- solubility
- DMSO (Slightly), Ethanol (Slightly, Heated)
- form
- Fine Crystalline Powder
- color
- Yellow
- Sensitive
- Air & Light Sensitive
- BRN
- 384010 · 384010
- InChI
- InChI=1S/C8H5NO5/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12/h1-3H,4H2
- InChIKey
- NRZWECORTTWSEF-UHFFFAOYSA-N
- SMILES
- O1C2=CC([N+]([O-])=O)=C(C=O)C=C2OC1
- CAS DataBase Reference
- 712 · 712-97-0(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P271-P280
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 37 · 37/39-26-37
- WGK Germany
- 3 · 3
- RTECS
- 4912750 · DF4912750
- HS Code
- 29329990 · 29329990
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- rtecs
- DF4912750
- hs_code
- 29329990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 37/39-26-37
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P271-P280
Chemistry & industry
Applications
Uses6-Nitropiperonal was used to study the mechanism of aromatic nucleophilic substitution reaction of [18F]Fluoride ion. It was used in the synthesis of 6-[18F]fluoro-L-dopa.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
18 records
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