HomeMCPWorkbenchSkills
HomeWorkbenchNotificationsMe
llms.txt · MCP GuidePrivacy Policy · Terms of Service · Supportv1.8.0
  1. Home
  2. /Compound

3-Nitrobenzaldehyde

HCID 7449
New noteNew reactionRequest quotes
Print preview
Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

CAS
99-61-6
Standard SMILES
O=Cc1cccc([N+](=O)[O-])c1
InChIKey
ZETIVVHRRQLWFW-UHFFFAOYSA-N
Molecular formula
C7H5NO3
Average molar mass
151.12 g/mol
Monoisotopic mass
151.02694302

Overview

3-nitrobenzaldehyde is a benzaldehyde carrying a nitro group at the 3-position. It is a member of benzaldehydes and a C-nitro compound.

Names & identifiers

Preferred name
3-Nitrobenzaldehyde
IUPAC
3-nitrobenzaldehyde
English name
3-Nitrobenzaldehyde
Molecular formula
C7H5NO3
Molecular weight
151.12

Names & synonyms

3-NITROBENZALDEHYDE99-61-6m-NitrobenzaldehydeBenzaldehyde, 3-nitro-meta-nitrobenzaldehydeDTXSID8049383NSC-5504G4O92KO71ZDTXCID5029342RefChem:95017202-772-63-Formylnitrobenzene
Show more names
META NITRO BENZALDEHYDE3-Nitrobenzaldehyde99%M-Nitrobenzldehydem-NITROBENZALDEHYDE pure3-NitrobenzaLAKOS BBS-000031973-nitro-benzaldehyd
5-NitrobenzaldehydeBenzaldehyde, m-nitro-3-nitro-benzaldehydeMFCD000072493-nitrobenzenealdehydeBenidipine Impurity ANitrendipine Impurity 113-Nitrobenzenecarboxaldehyde

Database identifiers

CAS
99-61-6
PubChem CID
7449
DTXSID
DTXSID8049383
ChEMBL
CHEMBL238132
ChEBI
CHEBI:231487
UNII
G4O92KO71Z
EC Number
202-772-6
Nikkaji
J43.345D

Properties

Computed structural properties

XLogP
1.5
Topological polar surface area
62.9 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
1
Heavy atoms
11
Formal charge
0
Complexity
164

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP1.47
Physical DescriptionLight yellow powder; [MSDSonline]
Ionization Efficiency · 6 items

Positive

0.09

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

Physicochemical properties

Melting point
56 °C · 56 °C
Boiling point
285 · 285-290 °C
Density
1.2792 · 1.2792
vapor density
5.21 · 5.21 (vs air)
refractive index
1.58 · 1.5800 (estimate)
Flash point
164 °C/23mm · 164°C/23mm

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 · 4 items

Warning

H302 (77.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 204 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 3 items

Chemical: Benzaldehyde, 3-nitro-

REACH registered substance: 3-nitrobenzaldehyde (EC: 202-772-6)

Benzaldehyde, 3-nitro-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryAn irritant; [MSDSonline]
Hazard Classes and CategoriesAcute Tox. 4 (77.5%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
tsca
TSCA listed
rtecs
CU7250000
ridadr
UN3077
hs_code
29130000
Toxicity
LD50 orally in Rabbit: 1075 mg/kg
risk_code
36/37/38-51/53-22
Signal word
Warning
Symbol(GHS)

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzaldehyde, 3-nitro-: ACTIVE
Applications · 3 items

Description3-Nitrobenzaldehyde, meta-nitrobenzaldehyde or m-nitrobenzaldehyde is an organic aromatic compound containing a nitro group meta-substituted to an aldehyde. 3-Nitrobenzaldehyde is the primary product obtained via the mono-nitration of benzaldehyde with nitric acid.

Uses3-Nitrobenzaldehyde is used in the synthesis of other organic compounds, ranging from pharmaceuticals to plastic additives and intermediate for the processing of perfume and flavoring compounds and in the preparation of certain aniline dyes.

Uses3-Nitrobenzaldehyde is a benzaldhyde with a nitro group in the meta position.

Preparation methods · 1 item

Preparation89 mL (1.7 mol) concentrated H2SO4 are filled in a 500 mL three-neck flask equipped with an internal thermometer and an addition funnel with pressure balance. Whilst cooling with an ice bath 45 mL (0.95 mol) fuming HNO3 are added carefully under stirring, the temperature must not exceed 10 °C. To this nitrating acid, 10.6 g (10.2 mL, 100 mmol) benzaldehyde are added under further cooling so that the temperature can be constantly kept at 15 °C (about 1 hour). The ice bath is removed and the reaction mixture is stored over night at room temperature.The reaction mixture is poured in a 1 L beaker on 500 g crunched ice, the yellow precipitation is sucked off at 16 hPa over a Buechner funnel and washed with 200 mL of cold water. Crude yield (humid): 14.4 gThe humid crude product is dissolved in 125 mL tert-butyl methyl ether and then shaken out with 125 mL of a 5% NaHCO3 solution. The organic phase is dried over sodium sulfate, filtered and the solvent evaporated at a rotary evaporator. The residue is recrystallized from toluene / petroleumether (60-80 °C) by dissolving it in toluene whilst heating and then adding the double amount of petroleum ether in portions under ice cooling. The crystalllized light yellow 3-nitrobenzaldehyde is sucked off over a Buechner funnel. The product is dried over silica gel in an evacuated desiccator.Yield: 8.0 g (53 mmol, 53%); mp 56 °C

Related reactions

500 records
New reaction record
HRID 1310 reaction equation
HRID 1310As reactantuspto-grants-1998_03
HRID 4586 reaction equation
HRID 4586As reactantuspto-grants-1988_02
HRID 4674 reaction equation
HRID 4674As reactantuspto-grants-1988_02
HRID 18440 reaction equation
HRID 18440As reactantuspto-grants-2010_06
HRID 25523 reaction equation
HRID 25523As reactantuspto-grants-2005_02
HRID 25527 reaction equation
HRID 25527As reactantuspto-grants-2005_02
HRID 27067 reaction equation
HRID 27067As reactantuspto-grants-1980_09
HRID 34395 reaction equation
HRID 34395As reactantuspto-grants-1988_08
Page 1 of 63

Compound notes

Loading…

On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
More actions
New noteNew reactionRequest quotes
storage temp.
30 °C · Store below +30°C.
solubility
1.6 g/l · 1.6g/l
form
Granular Powder
color
Yellow to yellow-brown
Water Solubility
Slightly soluble in water.
Sensitive
Air Sensitive
Merck
14 · 14,6587
BRN
386795 · 386795
InChI
1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H
InChIKey
ZETIVVHRRQLWFW-UHFFFAOYSA-N
SMILES
[O-][N+](=O)c1cccc(C=O)c1
LogP
1.47 · 1.47
CAS DataBase Reference
99 · 99-61-6(CAS DataBase Reference)
EWG's Food Scores
1 · 1
FDA UNII
4 O92KO71Z · G4O92KO71Z
NIST Chemistry Reference
3 · Benzaldehyde, 3-nitro-(99-61-6)
EPA Substance Registry System
3 · Benzaldehyde, 3-nitro- (99-61-6)
UNSPSC Code
12352114 · 12352114
NACRES
22 · NA.22
Symbol(GHS)
7 · GHS07,GHS09
Signal word
Warning
Hazard statements
302 · H302-H411
Precautionary statements
264 · P264-P270-P273-P301+P312-P391-P501
PPE
95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes
Xi
Risk Statements
36 · 36/37/38-51/53-22
Safety Statements
26 · 26-36-24/25-61-37/39-29
RIDADR
3077 · UN3077
WGK Germany
3 · 3
RTECS
7250000 · CU7250000
Hazard Note
Irritant
TSCA
TSCA listed
HS Code
29130000 · 29130000
Storage Class
11 · 11 - Combustible Solids
Hazard Classifications
4 OralAquatic · Acute Tox. 4 OralAquatic Chronic 2
Toxicity
50 orally · LD50 orally in Rabbit: 1075 mg/kg
REACH Registrations
Active
GHS07,GHS09
hazard_code
Xi
hazard_note
Irritant
safety_code
26-36-24/25-61-37/39-29
Storage Class
11 - Combustible Solids
Hazard statements
H302-H411
REACH Registrations
Active
Hazard Classifications
Acute Tox. 4 OralAquatic Chronic 2
Precautionary statements
P264-P270-P273-P301+P312-P391-P501

Upstream & downstream products

Upstream raw materials

Benzoyl peroxideNitroN-BromosuccinimideEthanolCarbon tetrachlorideBenzaldehydeEthyl acetateNitric acidDichloromethane3-NitrotoluenePetroleum etherSulfuric acidPotassium nitrate3-nitrobenzylidene di(acetate)1,3-Oxathiolane, 2-(3-nitrophenyl)-N-(2,4-Dinitrophenyl)-3-nitrobenzaldehyde hydrazone1-Iodo-3-nitrobenzene

Downstream products

3-ChlorobenzaldehydeIopanoic acidNimodipine3-(3-Nitrophenyl)propionic acidNitrendipine3-Nitrocinnamic acidNicardipinealpha-Ethyl-3-nitrocinnamic acid2-Chloroethyl-2-acetyl-2-((3-nitrophenyl)methylene)acetate3-Aminobenzaldehyde3-[[(dimethylamino)methylene]amino]-3-(2,4,6-triiodophenyl)propionic acid2-(m-aminobenzyl)butyric acid3-Hydroxybenzaldehyde3-Nitrobenzyl alcohol2-AminoimidazoleAcid Green 8PATENT BLUE V