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2-Nitrobenzaldehyde

2-Nitrobenzaldehyde structure

CAS No:
552-89-6
Formula:
C7H5NO3
Chemical Name:
2-Nitrobenzaldehyde
Synonyms:
Benzaldehyde,2-nitro-;Benzaldehyde,o-nitro-;o-Nitrobenzaldehyde;2-Nitrobenzaldehyde;1-Formyl-2-nitrobenzene;2-Formyl-3-nitrobenzene;NSC 5713;2-Nitrobenzenecarboxaldehyde;2-Formyl-1-nitrobenzene;2130991-52-3
Categories:
Organic Chemistry > Aldehydes

Description

YELLOW CRYSTALLINE POWDER OR NEEDLES

2-Nitrobenzaldehyde is an organic aromatic compound containing a nitro group ortho to formyl. 2-Nitrobenzaldehyde once was produced as an intermediate in the synthesis of the popular dye Indigo.

2-nitrobenzaldehyde is benzaldehyde substituted at the ortho-position with a nitro group. It is a C-nitro compound and a member of benzaldehydes.

2-Nitrobenzaldehyde Basic Attributes

Molecular Weight：

151.12

Exact Mass：

151.12

BRN：

742624

EC Number：

209-025-3

UNII：

48B18Q9B8E

NSC Number：

5713

DSSTox ID：

DTXSID0022060

HScode：

29130000

Characteristics

PSA：

62.9

XLogP3：

1.7

Appearance：

Yellow Crystalline Powder, Needles and/or Chunks

Density：

1.3±0.1 g/cm3

Melting Point：

43.5 °C

Boiling Point：

153 °C @ Press: 23 Torr

Flash Point：

>230 °F

Refractive Index：

1.618

Water Solubility：

Insoluble in water.

Storage Conditions：

Store at RT.

Vapor Pressure：

0.02 mmHg

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

22-36/37/38-68

safety instructions：

26-24/25-36/37/39-36

RTECS Number：

CU7300000

Marks：

Xn,Xi

Hazard note：

Irritant

Stability/Shelf Life：

Stable at room temperature in closed containers under normal storage and handling conditions.

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H302-H315-H319-H335

GHS Classification：

|Warning|H302 (97%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P273, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 100 companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Toxicity

Name	Type of Test	Exposure Route	Species Observed	Dose/Duration	Toxic Effects	Reference
ACUTE TOXICITY DATA	LD50 - Lethal dose, 50 percent kill	Oral	Rodent - mouse	600 mg/kg	Behavioral--altered sleep time (including change in righting reflex) Lungs, Thorax, or Respiration--dyspnea Gastrointestinal--changes in structure or function of salivary glands	Annales des Falsifications et de l'Expertise Chimique. (Paris, France) V.53, No.613-No.779, 1960-79. Volume(issue)/page/year: 76(815),65,1983
ACUTE TOXICITY DATA	Mutation in microorganisms			1 umol/plate	--	Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 58,11,1978
ACUTE TOXICITY DATA	DNA repair			5 mg/disc	--	Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 170,11,1986

Drug Information

MeSH Entry Terms：

2-nitrobenzaldehyde

2-Nitrobenzaldehyde Use and Manufacturing

Methods of Manufacturing

Using o-nitrotoluene as raw material, it can be produced by the following two methods. 1. The reaction of o-nitrotoluene with acetic anhydride is obtained by hydrolysis. 2. O-nitrotoluene is obtained by nitrification and oxidation.

Uses

2-Nitrobenzaldehyde is a benzaldhyde with a nitro group substituted in the ortho position. 2-Nitrobenzaldehyde is used in the preparation of dyes and colorants such as Indigo carmine. 2-Nitrobenzaldehyde gas been shown to be a useful photoremovable protecting group as well as in the preparation of more effective ones such as o-Nitrophenylethylene glycol.

Manufacturing Info：

Benzaldehyde, 2-nitro-: ACTIVE

Computed Properties

Molecular Weight:151.12
XLogP3:1.7
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:151.026943022
Monoisotopic Mass:151.026943022
Topological Polar Surface Area:62.9
Heavy Atom Count:11
Complexity:164
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Synthesis Route

36663-91-9

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