4-Methyl-2-nitrobenzaldehyde

HCID 590446

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Basic information

CAS: 20357-22-6
Standard SMILES: Cc1ccc(C=O)c([N+](=O)[O-])c1
InChIKey: FDYADQPZUDULNK-UHFFFAOYSA-N
Molecular formula: C8H7NO3
Average molar mass: 165.15 g/mol
Monoisotopic mass: 165.04259309

Names & identifiers

Preferred name: 4-Methyl-2-nitrobenzaldehyde
IUPAC: 4-methyl-2-nitrobenzaldehyde
English name: 4-Methyl-2-nitrobenzaldehyde
Molecular formula: C8H7NO3
Molecular weight: 165.15

Names & synonyms

4-Methyl-2-nitrobenzaldehyde20357-22-6Benzaldehyde, 4-methyl-2-nitro-p-Tolualdehyde, 2-nitro-DTXSID60343546RefChem:99733DTXCID60294625FDYADQPZUDULNK-UHFFFAOYSA-NMFCD086698952-nitro-4-methylbenzaldehydeSCHEMBL3017185CL9242

Show more names

4-Methyl-2-nitrobenzaldehyde 98%

AKOS005215975CS-W022211AB46097AS-10040SY114598AMY14425FT-0687009SCHEMBL27923683

Database identifiers

CAS: 20357-22-6
PubChem CID: 590446
DTXSID: DTXSID60343546
EC Number: 160-837-3
Nikkaji: J101.562A

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 62.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 187

Physicochemical properties

Boiling point: 309.4 · 309.4±30.0 °C(Predicted)
Density: 1.278 · 1.278±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Appearance: Light yellow to yellow Solid
InChI: InChI=1S/C8H7NO3/c1-6-2-3-7(5-10)8(4-6)9(11)12/h2-5H,1H3
InChIKey: FDYADQPZUDULNK-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(C)C=C1[N+]([O-])=O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
HS Code: 2913000090 · 2913000090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)

Safety data

hs_code: 2913000090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501