3-Nitrobenzaldehyde
Names
[ CAS No. ]:
99-61-6
[ Name ]:
3-Nitrobenzaldehyde
[Synonym ]:
Benzaldehyde,m-nitro
3-Formylnitrobenzene
3-NO2-benzaldehyde
Benzaldehyde,3-nitro
3-mononitrobenzaldehyde
m-nitro-benzaldehyde
MFCD00007249
Benzaldehyde, m-nitro-
5-Nitrobenzaldehyde
Benzaldehyde, 3-nitro-
3-nitro-benzaldehyde
Nitrobenzaldehyde
WNR CVH
EINECS 202-772-6
meta-Nitrobenzaldehyde
Biological Activity
[Description]:
[Related Catalog]:
[In Vitro]
Chemical & Physical Properties
[ Density]:
1.3±0.1 g/cm3
[ Boiling Point ]:
264.5±23.0 °C at 760 mmHg
[ Melting Point ]:
56 °C
[ Molecular Formula ]:
C7H5NO3
[ Molecular Weight ]:
151.12
[ Flash Point ]:
128.6±15.4 °C
[ Exact Mass ]:
151.026947
[ PSA ]:
62.89000
[ LogP ]:
1.75
[ Vapour Pressure ]:
0.0±0.5 mmHg at 25°C
[ Index of Refraction ]:
1.618
[ Storage condition ]:
?20°C
MSDS
Toxicological Information
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- CU7250000
- CHEMICAL NAME :
- Benzaldehyde, m-nitro-
- CAS REGISTRY NUMBER :
- 99-61-6
- LAST UPDATED :
- 199709
- DATA ITEMS CITED :
- 6
- MOLECULAR FORMULA :
- C7-H5-N-O3
- MOLECULAR WEIGHT :
- 151.13
- WISWESSER LINE NOTATION :
- WNR CVH
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD - Lethal dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- >500 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 180 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
MUTATION DATA
- TYPE OF TEST :
- DNA repair
- TEST SYSTEM :
- Bacteria - Bacillus subtilis
- DOSE/DURATION :
- 5 mg/disc
- REFERENCE :
- MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 170,11,1986 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X8970 No. of Facilities: 21 (estimated) No. of Industries: 1 No. of Occupations: 5 No. of Employees: 4354 (estimated) No. of Female Employees: 729 (estimated)
Safety Information
[ Symbol ]:
GHS07
[ Signal Word ]:
Warning
[ Hazard Statements ]:
H315-H319-H335
[ Precautionary Statements ]:
P261-P305 + P351 + P338
[ Personal Protective Equipment ]:
dust mask type N95 (US);Eyeshields;Gloves
[ Hazard Codes ]:
Xi:Irritant
[ Risk Phrases ]:
R36/37/38
[ Safety Phrases ]:
S26-S36-S24/25-S61-S37/39-S29
[ RIDADR ]:
NONH for all modes of transport
[ WGK Germany ]:
3
[ RTECS ]:
CU7250000
[ HS Code ]:
2913000090
Synthetic Route
Precursor & DownStream
Precursor
DownStream
Customs
[ HS Code ]: 2913000090
[ Summary ]:
HS: 2913000090 halogenated, sulphonated, nitrated or nitrosated derivatives of products of heading 2912 Educational tariff:17.0% Tax rebate rate:9.0% Regulatory conditions:none Most favored nation tariff:5.5% General tariff:30.0%
Articles
Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 79(5) , 1783-93, (2011)
The molecular geometry, vibrational frequencies, 1H and 13C NMR chemical shifts, UV-vis spectra, HOMO-LUMO analyses, molecular electrostatic potentials (MEPs), , thermodynamic properties and atomic ch...
Genotoxic activity of m-nitrobenzaldehyde.Mutat. Res. 175(3) , 133-7, (1986)
m-Nitrobenzaldehyde (MNB) was evaluated for mutagenic activity using the Ames microbial mutagenicity test and for its ability to induce DNA single-strand breaks in rat hepatocytes as measured by alkal...
FT-IR, FT-Raman spectra, NBO, HOMO-LUMO and thermodynamic functions of 4-chloro-3-nitrobenzaldehyde based on ab initio HF and DFT calculations.Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 98 , 229-39, (2012)
FT-IR (4000-400 cm(-1)) and FT-Raman (3500-100 cm(-1)) spectral measurements of 4-chloro-3-nitrobenzaldehyde have been done. Ab initio (HF/6-311+G(d,p)) and DFT (B3LYP/6-311+G(d,p)) calculations have ...