Basic information
- Standard SMILES
CC(=O)OC(OC(C)=O)c1ccc([N+](=O)[O-])o1- InChIKey
HSXKWKJCZNRMJO-UHFFFAOYSA-N- Molecular formula
- C9H9NO7
- Average molar mass
- 243.17 g/mol
- Monoisotopic mass
- 243.03790163
Names & identifiers
- Preferred name
- 5-Nitro-2-furanmethanediol diacetate
- IUPAC
- [acetyloxy-(5-nitrofuran-2-yl)methyl] acetate
- English name
- 5-Nitro-2-furaldehyde diacetate
- Molecular formula
- C9H9NO7
- Molecular weight
- 243.17
Names & synonyms
92-55-75-Nitro-2-furaldehyde diacetate5-Nitro-2-furanmethanediol diacetate5-Nitrofurfural diacetate2-(Diacetoxymethyl)-5-nitrofuran5-Nitrofurfurylidene diacetateNitrofurfural diacetate5-Nitrofuraldehyde diacetateNitrofuraldehyde diacetate5-Nitro-2-furfural diacetate5-Nitro-2-furfuraldehyde diacetate5-Nitro-2-furanmethandiol diacetate
Show more names
5-Nitro-2-furaL(5-nitrofuran-2-yl)Methylene diacetateIITR01324Nifuratel-1dehyde diacetateNifuratel impurity C
Methanediol, (5-nitro-2-furanyl)-, diacetate (ester)5-Nitro-2-furancarboxaldehyde diacetate2-FURANMETHANEDIOL, 5-NITRO-, DIACETATENSC 5411EINECS 202-166-1CCRIS 1191DTXSID50209465-Nitrofurfurylidene di(acetate)
Database identifiers
- CAS
92-55-7- PubChem CID
- 7097
- DTXSID
DTXSID5020946- ChEMBL
CHEMBL402463- UNII
- 7X0X1KNE3Q
- EC Number
- 202-166-1
- Nikkaji
- J801J
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 308
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
LogP1.06
Physicochemical properties
- Melting point
- 89 · 89-93 °C
- Boiling point
- 386.04 °C · 386.04°C (rough estimate)
- Density
- 1.5301 · 1.5301 (rough estimate)
- refractive index
- 1.58 · 1.5800 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Very Slightly)
- form
- Fine Crystalline Powder
- color
- Yellow
- Sensitive
- Light Sensitive
- BRN
- 255089 · 255089
- Major Application
- pharmaceutical (small molecule)
- InChI
- InChI=1S/C9H9NO7/c1-5(11)15-9(16-6(2)12)7-3-4-8(17-7)10(13)14/h3-4,9H,1-2H3
- InChIKey
- HSXKWKJCZNRMJO-UHFFFAOYSA-N
- SMILES
- C(OC(=O)C)(OC(=O)C)C1=CC=C([N+]([O-])=O)O1
- LogP
- 1.06 at · 1.06 at 20℃
- CAS DataBase Reference
- 92 · 92-55-7(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 7 X0X1KNE3Q · 7X0X1KNE3Q
- NIST Chemistry Reference
- 2 · 2-(Diacetoxymethyl)-5-nitrofuran(92-55-7)
- EPA Substance Registry System
- Methanediol, (5-nitro-2-furanyl)-, diacetate (ester) (92-55-7)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H341
- Precautionary statements
- 201 · P201-P280-P301+P312-P302+P352+P312-P304+P340+P312-P308+P313
- Hazard Codes
- Xn
- Risk Statements
- 68 · 68-40-20/21/22
- Safety Statements
- 24 · 24/25-36-22-45-36/37/39-7
- WGK Germany
- 3 · WGK 3
- RTECS
- 1940000 · LU1940000
- TSCA
- TSCA listed
- HS Code
- 29321900 · 29321900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralMuta. 2
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H302+H312+H332 (67.2%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
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 58 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Methanediol, (5-nitro-2-furanyl)-, diacetate (ester)
REACH registered substance: 5-nitrofurfurylidene di(acetate) (EC: 202-166-1)
Methanediol, (5-nitro-2-furanyl)-, diacetate (ester): Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (91.4%)
Safety data
- wgk
- WGK 3
- tsca
- TSCA listed
- rtecs
- LU1940000
- hs_code
- 29321900
- risk_code
- 68-40-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- Xn
- safety_code
- 24/25-36-22-45-36/37/39-7
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302+H312+H332-H341
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralMuta. 2
- Precautionary statements
- P201-P280-P301+P312-P302+P352+P312-P304+P340+P312-P308+P313
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationMethanediol, 1-(5-nitro-2-furanyl)-, 1,1-diacetate: ACTIVE
Applications
Uses5-Nitrofuraldehyde Diacetate (cas# 92-55-7) is a compound useful in organic synthesis.
Upstream & downstream products
Upstream raw materials
Downstream products
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