Basic information
- CAS
704-13-2- Standard SMILES
O=Cc1ccc([N+](=O)[O-])c(O)c1- InChIKey
AUBBVPIQUDFRQI-UHFFFAOYSA-N- Molecular formula
- C7H5NO4
- Average molar mass
- 167.12 g/mol
- Monoisotopic mass
- 167.02185764
Names & identifiers
- Preferred name
- 3-Hydroxy-4-nitrobenzaldehyde
- IUPAC
- 3-hydroxy-4-nitrobenzaldehyde
- English name
- 3-Hydroxy-4-nitrobenzaldehyde
- Molecular formula
- C7H5NO4
- Molecular weight
- 167.12
Names & synonyms
3-Hydroxy-4-nitrobenzaldehyde704-13-2DTXSID40220669TN9F5X52U7RefChem:94170DTXCID20143160211-879-7Benzaldehyde, 3-hydroxy-4-nitro-3-Formyl-6-nitrophenolMFCD000071093-hydroxy-4-nitro-benzaldehyde3-hydroxy-4-nitro benzaldehyde
Show more names
3-Hydroxy-4-nitrobenzaldehyde>3-Hydroxy-4-nitrobenzaldehyde 97%3-Hydroxy-4-nitrobenzaldehyde ISO 9001：2015 REACH
AB00841GS-3473PD193278EN300-61110EINECS 211-879-74-nitro-3-hydroxybenzaldehyde5-Formyl-2-nitrophenolFT-0632851
Database identifiers
- CAS
704-13-2- PubChem CID
- 69712
- DTXSID
DTXSID40220669- UNII
- TN9F5X52U7
- EC Number
- 211-879-7
- Nikkaji
- J91D
Properties
Computed structural properties
- XLogP
- 1.5
- 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
- 127 · 127-131 °C (lit.)
- Boiling point
- 303.3 · 303.3±27.0 °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
- 6.14 · 6.14±0.13(Predicted)
- form
- Crystalline Powder
- color
- yellow
- BRN
- 2556882 · 2556882
- InChI
- 1S/C7H5NO4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-4,10H
- InChIKey
- AUBBVPIQUDFRQI-UHFFFAOYSA-N
- SMILES
- [H]C(=O)c1ccc(c(O)c1)[N+]([O-])=O
- CAS DataBase Reference
- 704 · 704-13-2(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
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 41 reports by companies from 4 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
- 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
Uses3-Hydroxy-4-nitrobenzaldehyde is the aldehyde component in a study of an enantioselective thioester aldol reaction. This reaction has been catalyzed by copper(II) triflate in the presence of a chiral bisoxazoline ligand. The product has been used as a chromophoric substrate for probing the catalytic mechanism of horse liver alcohol dehydrogenase.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers97 total
Related reactions
43 records
Compound notes
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