(Nitromethyl)benzene

HCID 69321CAS 622-42-4

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Basic information

Standard SMILES: O=[N+]([O-])Cc1ccccc1
InChIKey: VLZLOWPYUQHHCG-UHFFFAOYSA-N
Molecular formula: C7H7NO2
Average molar mass: 137.14 g/mol
Monoisotopic mass: 137.04767847

Names & identifiers

Preferred name: (Nitromethyl)benzene
IUPAC: nitromethylbenzene
English name: (NITROMETHYL)BENZENE
Molecular formula: C7H7NO2
Molecular weight: 137.14

Names & synonyms

(Nitromethyl)benzenePhenylnitromethaneBenzene, (nitromethyl)-alpha-NitrotolueneNitrophenylmethane.alpha.-NitrotolueneNitrophenylmethane (VAN)NSC 3439TOLUENE,ALPHA-NITRODTXSID7074294RefChem:70182Benzene, (nitromethyl)-(9CI)

Show more names

α-Nitrotoluene-NitrotolueneA-NITROTOLUENEToluene, alpha-nitro-1-(Nitromethyl)benzene

DTXCID5043265InChI=1/C7H7NO2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6HVLZLOWPYUQHHCG-UHFFFAOYSA-N622-42-4nitromethylbenzeneToluene, .alpha.-nitro-MFCD00053440nitromethyl-benzene

Database identifiers

CAS: 622-42-4
PubChem CID: 69321
DTXSID: DTXSID7074294
UNII: 623BM52N8A
EC Number: 806-052-8
Nikkaji: J130.643J

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 113

Experimental & physicochemical properties

Kovats Retention Index1152

Physicochemical properties

Melting point: 80.7 °C · 80.7 °C(Solv: ethanol (64-17-5))
Boiling point: 251.96 °C · 251.96°C (rough estimate)
Density: 1.1596 · 1.1596
refractive index: 1.5323 · 1.5323 (estimate)
storage temp.: 2 · 2-8°C
pka: 6.93 · 6.93±0.10(Predicted)
form: oil
color: Red to brown
BRN: 1100252 · 1100252
InChI: 1S/C7H7NO2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey: VLZLOWPYUQHHCG-UHFFFAOYSA-N
SMILES: [N+](=O)([O-])Cc1ccccc1
FDA UNII: 623 BM52N8A · 623BM52N8A
EPA Substance Registry System: .alpha.-Nitrotoluene (622-42-4)
UNSPSC Code: 12352200 · 12352200
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301
Precautionary statements: 301 · P301+P310
Hazard Codes: T
Risk Statements: 20 · 20/21/22-36/37/38-25
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 2811 · UN 2811 6.1 / PGIII
WGK Germany: 3 · 3
HazardClass: IRRITANT, TOXIC
HS Code: 29042020 · 29042020
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 Oral · Acute Tox. 3 Oral

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory.；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. 3 (97.6%)

Safety data

wgk: 3
ridadr: UN 2811 6.1 / PGIII
hs_code: 29042020
risk_code: 20/21/22-36/37/38-25
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: T
safety_code: 26-36/37/39-45
hazard_class: IRRITANT, TOXIC
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H301
Hazard Classifications: Acute Tox. 3 Oral
Precautionary statements: P301+P310