CAS 3011-34-5 4-Hydroxy-3-nitrobenzaldehyde (HCID 18169)

Substructure search Find similar structures

Basic information

CAS: 3011-34-5
Standard SMILES: O=Cc1ccc(O)c([N+](=O)[O-])c1
InChIKey: YTHJCZRFJGXPTL-UHFFFAOYSA-N
Molecular formula: C7H5NO4
Average molar mass: 167.12 g/mol
Monoisotopic mass: 167.02185764

Names & identifiers

Preferred name: 4-Hydroxy-3-nitrobenzaldehyde
IUPAC: 4-hydroxy-3-nitrobenzaldehyde
English name: 4-Hydroxy-3-nitrobenzaldehyde
Molecular formula: C7H5NO4
Molecular weight: 167.12

Names & synonyms

4-Hydroxy-3-nitrobenzaldehyde3011-34-5DTXSID80184195RefChem:99201DTXCID90106686221-141-64-FORMYL-2-NITROPHENOLBenzaldehyde, 4-hydroxy-3-nitro-MFCD000071174-hydroxy-3-nitro-benzaldehydeNSC 138267CHEMBL378361

Show more names

3-NITRO-4-HYDROXYBENZALDEHYDE4-Formyl-3-nitrophenolAKOS B028742TIMTEC-BB SBB0086314-Hydroxy-3-nitrobenzaL4-formyl-2-nitrophenolate4-HYDROXY-3-NITROBENZALDEHY4-Hydroxy-3-nitrobenzaldeyde

4-Hydroxy-3-nitrobenzaldehyde, 97%BBL023246STK397481AKOS000120628PS-6187PD182199H0924Z57313904

Database identifiers

CAS: 3011-34-5
PubChem CID: 18169
DTXSID: DTXSID80184195
ChEMBL: CHEMBL378361
EC Number: 221-141-6
Nikkaji: J178C

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 83.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 188

Physicochemical properties

Melting point: 140 · 140-142 °C (lit.)
Boiling point: 295.67 °C · 295.67°C (rough estimate)
Density: 1.5216 · 1.5216 (rough estimate)
refractive index: 1.628 · 1.6280 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
form: Powder
pka: 4.99 · 4.99±0.14(Predicted)
color: light yellow
Sensitive: Air Sensitive
BRN: 2047884 · 2047884
Henry's Law Constant: 9.4 · 9.4×100 mol/(m3Pa) at 25℃, Schwarzenbach et al. (1988)
InChI: InChI=1S/C7H5NO4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-4,10H
InChIKey: YTHJCZRFJGXPTL-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(O)C([N+]([O-])=O)=C1

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (97.9%)

Safety data

F: 10
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: 26-36-24/25
hazard_class: IRRITANT, AIR SENSITIVE
Storage Class: 11 - Combustible Solids

Chemistry & industry

Applications · 3 items

Uses4-Hydroxy-3-nitrobenzaldehyde was used in the synthesis of:4-hydroxy-3-nitrocinnamic acid solvated benzohydrazone derivatives: N′-(4-hydroxy-3-nitrobenzylidene)-3-methylbenzohydrazide-methanol-water

Uses4-Hydroxy-3-nitrobenzaldehyde is an Intermediate used in synthesis of novel amodiaquine analogs as potential antimalarial and antifilarial compounds.

General Description4-Hydroxy-3-nitrobenzaldehyde reacts with 3-bromo-benzohydrazide in methanol to yield (E)-3-bromo-N′-(4-hydroxy-3-nitrobenzylidene)benzohydrazide.