5-Hydroxy-2-nitrobenzaldehyde
Basic information
- CAS
42454-06-8- Standard SMILES
O=Cc1cc(O)ccc1[N+](=O)[O-]- InChIKey
XLYPHUGUKGMURE-UHFFFAOYSA-N- Molecular formula
- C7H5NO4
- Average molar mass
- 167.12 g/mol
- Monoisotopic mass
- 167.02185764
Names & identifiers
- Preferred name
- 5-Hydroxy-2-nitrobenzaldehyde
- IUPAC
- 5-hydroxy-2-nitrobenzaldehyde
- English name
- 5-Hydroxy-2-nitrobenzaldehyde
- Molecular formula
- C7H5NO4
- Molecular weight
- 167.12
Names & synonyms
5-Hydroxy-2-nitrobenzaldehyde42454-06-83-Formyl-4-nitrophenol2-Nitro-5-hydroxybenzaldehyde6-Nitro-3-hydroxybenzaldehyde5-hydroxy-2-nitro-benzaldehydeBENZALDEHYDE, 5-HYDROXY-2-NITRO-UNII-VA926Z93IFNSC 93899BRN 1910196EINECS 255-832-93-hydroxy-6-nitrobenzaldehyde
Show more names
LABOTEST-BB LT002331135-Hydroxy-2-nitrobenzaL2-NITRO-5-HYDROXYBENZALDE5-Hydroxy-2-nitrobenzaldehy5-hydroxy-2-nitro-benzaldehyd6-NITRO-3-HYDROXY BENZALDHYDE
VA926Z93IFNSC-93899DTXSID80222904-08-00-00250 (Beilstein Handbook Reference)RefChem:102765DTXCID302290255-832-9InChI=1/C7H5NO4/c9-4-5-3-6(10)1-2-7(5)8(11)12/h1-4,10
Database identifiers
- CAS
42454-06-8- PubChem CID
- 39211
- DTXSID
DTXSID8022290- UNII
- VA926Z93IF
- EC Number
- 255-832-9
- Nikkaji
- J329H
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 188
Physicochemical properties
- Melting point
- 165 · 165-169 °C (lit.)
- Boiling point
- 373 · 373.0±32.0 °C(Predicted)
- Density
- 1.5 · 1.500±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Soluble in methanol.
- pka
- 6.34 · 6.34±0.10(Predicted)
- form
- Solid
- color
- Pale Yellow to Yellow
- Sensitive
- Air Sensitive
- BRN
- 1910196 · 1910196
- Stability
- Air Sensitive
- InChI
- 1S/C7H5NO4/c9-4-5-3-6(10)1-2-7(5)8(11)12/h1-4,10H
- InChIKey
- XLYPHUGUKGMURE-UHFFFAOYSA-N
- SMILES
- [H]C(=O)c1cc(O)ccc1[N+]([O-])=O
- CAS DataBase Reference
- 42454 · 42454-06-8(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
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
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 47 reports by companies from 7 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
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- CU6700000
- hs_code
- 29130000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses5-Hydroxy-2-nitrobenzaldehyde is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
92 records
Compound notes
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