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Name	3-Nitro-4,5-dihydroxybenzaldehyde	EINECS	441-810-8
CAS No.	116313-85-0	Density	1.667 g/cm³
PSA	103.35000	LogP	1.34170
Solubility	soluble in methanol	Melting Point	147 °C
Formula	C₇H₅NO₅	Boiling Point	310.9 °C at 760 mmHg
Molecular Weight	183.12	Flash Point	141.1 °C
Transport Information	N/A	Appearance	yellow color crystalline powder.
Safety	26-36/37-45	Risk Codes	25-36-43
Molecular Structure		Hazard Symbols	T
Synonyms	3,4-Dihydroxy-5-nitrobenzaldehyde;Benzaldehyde, 3,4-dihydroxy-5-nitro-;BRN 3283877;	Article Data	27

3-Nitro-4,5-dihydroxybenzaldehyde Synthetic route

: 6635-20-7
isonitrovanillin

: 116313-85-0
3,4-dihydroxy-5-nitrobenzaldehyde

Conditions

Conditions	Yield
With hydrogen bromide; acetic acid In water at 110℃; for 39h;	100%
With pyridine; aluminium trichloride In chloroform for 24h; ether cleavage; Heating;	98%
With hydrogen bromide; acetic acid In water for 8h; Heating;	96%

: 121-33-5
vanillin

: 116313-85-0
3,4-dihydroxy-5-nitrobenzaldehyde

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: diethyl ether; mixture of gaseous nitrogen oxides 2: fuming hydrochloric acid / 140 °C View Scheme
Multi-step reaction with 2 steps 1: nitric acid; acetic acid / 0 - 20 °C 2: hydrogen bromide / water / 4 h / Reflux View Scheme
Multi-step reaction with 2 steps 1.1: acetic acid; nitric acid / water / 4 h / 15 - 30 °C 2.1: tetrabutylammomium bromide; aluminum (III) chloride / dichloromethane / 0.5 h / 0 - 10 °C / Reflux 2.2: 25 h / 0 - 10 °C / Reflux View Scheme

: 6635-20-7
isonitrovanillin

: 7440-44-0
pyrographite

: 116313-85-0
3,4-dihydroxy-5-nitrobenzaldehyde

Conditions

Conditions	Yield
With acetic acid In conc. hydrobromic acid; water	5.66 kg (80%)

: 621-59-0
isovanillin

: 116313-85-0
3,4-dihydroxy-5-nitrobenzaldehyde

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: nitric acid / acetic acid 2: aluminum (III) chloride; pyridine / chloroform / Reflux View Scheme

: 80547-69-9
3-hydroxy-4-methoxy-5-nitrobenzaldehyde

: 116313-85-0
3,4-dihydroxy-5-nitrobenzaldehyde

Conditions

Conditions	Yield
With pyridine; aluminum (III) chloride In chloroform Reflux;

: 17722-12-2
N-(3-chlorophenyl)-2-cyanoacetamide

: 116313-85-0
3,4-dihydroxy-5-nitrobenzaldehyde

: 1150310-12-5
C16H10ClN3O5

Conditions

Conditions	Yield
With piperidine; acetic acid In toluene Knoevenagel condensation; Reflux;	98%

: 5382-38-7
2-cyano-N-(4-methoxyphenyl)acetamide

: 116313-85-0
3,4-dihydroxy-5-nitrobenzaldehyde

: 1150310-11-4
C17H13N3O6

Conditions

Conditions	Yield
With piperidine; acetic acid In toluene Knoevenagel condensation; Reflux;	95%

: 116313-85-0
3,4-dihydroxy-5-nitrobenzaldehyde

: 84211-30-3
3,4-dihydroxy-5-nitrobenzoic acid

Conditions

Conditions	Yield
With sodium chlorite; sodium dihydrogenphosphate dihydrate In water; dimethyl sulfoxide at 50℃; for 16.8333h;	94%
With xanthin for 20h; pH=7.4; Enzymatic reaction;

: 116313-85-0
3,4-dihydroxy-5-nitrobenzaldehyde

: 100-39-0
benzyl bromide

: 312327-13-2
3-benzyloxy-4-hydroxy-5-nitro-benzaldehyde

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at 140℃; for 48h; Alkylation;	93%
With sodium hydride In N,N-dimethyl-formamide	85%
Stage #1: 3,4-dihydroxy-5-nitrobenzaldehyde With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0℃; Inert atmosphere; Stage #2: benzyl bromide In N,N-dimethyl-formamide; mineral oil at 0℃; for 1h; Inert atmosphere; Stage #3: With acetic acid In N,N-dimethyl-formamide; mineral oil at 20℃; Inert atmosphere;	81%

: 116313-85-0
3,4-dihydroxy-5-nitrobenzaldehyde

: 111233-69-3
2-cyano-N-[3-(2-cyanoacetylamino)propyl]acetamide

: (E)-2-Cyano-N-{3-[(E)-2-cyano-3-(3,4-dihydroxy-5-nitro-phenyl)-acryloylamino]-propyl}-3-(3,4-dihydroxy-5-nitro-phenyl)-acrylamide

Conditions

Conditions	Yield
With 3-amino propanoic acid In ethanol for 4.5h; Heating;	92%

3-Nitro-4,5-dihydroxybenzaldehyde Chemical Properties

Product Name: 3-Nitro-4,5-dihydroxybenzaldehyde (CAS NO.116313-85-0)

Molecular Formula: C₇H₅NO₅
Molecular Weight: 183.12g/mol
Mol File: 116313-85-0.mol
Melting Point: 147 °C
Boiling point: 310.9 °C at 760 mmHg
Flash Point: 141.1 °C
Density: 1.667 g/cm³
Index of Refraction: 1.718
Molar Refractivity: 43.31 cm³
Molar Volume: 109.8 cm³
Surface Tension: 89.6 dyne/cm
Enthalpy of Vaporization: 57.38 kJ/mol
Vapour Pressure: 0.000319 mmHg at 25°C
XLogP3-AA: 1.1
H-Bond Donor: 2
H-Bond Acceptor: 5
Structure Descriptors of 3-Nitro-4,5-dihydroxybenzaldehyde (CAS NO.116313-85-0):
IUPAC Name: 3,4-dihydroxy-5-nitrobenzaldehyde
Canonical SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])O)O)C=O
InChI: InChI=1S/C7H5NO5/c9-3-4-1-5(8(12)13)7(11)6(10)2-4/h1-3,10-11H
InChIKey: BBFJODMCHICIAA-UHFFFAOYSA-N
Product Categories: Aromatic Aldehydes & Derivatives (substituted); Benzaldehyde; pharmaceutical intermediates

3-Nitro-4,5-dihydroxybenzaldehyde Toxicity Data With Reference

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LDLo	oral	312mg/kg (312mg/kg)		Helvetica Chimica Acta. Vol. 72, Pg. 952, 1989.

3-Nitro-4,5-dihydroxybenzaldehyde Safety Profile

Combustion Products: These products include toxic carbon oxides (CO,CO 2), nitrogen oxides (NOx).
SMALL FIRE: Use DRY chemical powder.
LARGE FIRE: Use water spray, fog or foam. DO NOT use water jet.
RTECS: CU5665000

3-Nitro-4,5-dihydroxybenzaldehyde Specification

3-Nitro-4,5-dihydroxybenzaldehyde , its CAS NO. is 116313-85-0, the synonyms are 3,4-Dihydroxy-5-nitrobenzaldehyde ; Benzaldehyde, 3,4-dihydroxy-5-nitro- .

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