Home > Compound List > Compound details
99-99-0 molecular structure
click picture or here to close

1-methyl-4-nitrobenzene

ChemBase ID: 147269
Molecular Formular: C7H7NO2
Molecular Mass: 137.13598
Monoisotopic Mass: 137.04767847
SMILES and InChIs

SMILES:
Cc1ccc(cc1)[N+](=O)[O-]
Canonical SMILES:
Cc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3
InChIKey:
ZPTVNYMJQHSSEA-UHFFFAOYSA-N

Cite this record

CBID:147269 http://www.chembase.cn/molecule-147269.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-4-nitrobenzene
IUPAC Traditional name
nitrotoluenos
Synonyms
1-Methyl-4-nitrobenzene
4-Nitrotoluene
4-Nitrotoluene
1-甲基-4-硝基苯
4-硝基甲苯
CAS Number
99-99-0
EC Number
202-808-0
MDL Number
MFCD00007366
Beilstein Number
1906911
Merck Index
146650
PubChem SID
162241459
24869612
24886639
24897589
PubChem CID
7473

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4266515  LogD (pH = 7.4) 2.4266515 
Log P 2.4266515  Molar Refractivity 37.4197 cm3
Polarizability 13.959741 Å3 Polar Surface Area 43.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
50-54°C expand Show data source
51-53 °C expand Show data source
52-54 °C(lit.) expand Show data source
Boiling Point
238 °C(lit.) expand Show data source
238-239°C expand Show data source
Flash Point
106 °C expand Show data source
106°C(222°F) expand Show data source
222.8 °F expand Show data source
Auto Ignition Point
734 °F expand Show data source
Density
1.392 expand Show data source
1.392 g/mL at 25 °C(lit.) expand Show data source
Vapor Pressure
5 mmHg ( 85 °C) expand Show data source
Vapor Density
4.7 (vs air) expand Show data source
RTECS
XT3325000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
3446 expand Show data source
UN3446 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
23/24/25-33-51/53 expand Show data source
Safety Statements
28-37-45-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 + H311 + H331-H315-H319-H373-H411 expand Show data source
H301-H311-H331-H373-H411 expand Show data source
H301-H311-H331-H373-H411-H401 expand Show data source
GHS Precautionary statements
P261-P273-P280-P301 + P310-P305 + P351 + P338-P311 expand Show data source
P261-P273-P280-P301 + P310-P311 expand Show data source
P280G-P273-P302+P352-P309-P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3446 6.1/PG 2 expand Show data source
Purity
≥98.0% (GC) expand Show data source
99% expand Show data source
Grade
analytical standard, for environmental analysis expand Show data source
purum expand Show data source
Linear Formula
CH3C6H4NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - N27322 external link
Packaging
1 kg in glass bottle
100 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • In the presence of KOH, an unusual aerobic oxidation gives 4,4'-dinitrobibenzyl: Org. Synth. Coll., 4, 367 (1963). CrO3 in acetic anhydride gives the diacetate of 4-nitro-benzaldehyde: Org. Synth. Coll., 4, 713 (1963).
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle