2-Nitro-1-phenylpropene

HCID 12807

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Basic information

CAS: 705-60-2
Standard SMILES: CC(=Cc1ccccc1)[N+](=O)[O-]
InChIKey: WGSVFWFSJDAYBM-UHFFFAOYSA-N
Molecular formula: C9H9NO2
Average molar mass: 163.17 g/mol
Monoisotopic mass: 163.06332853

Names & identifiers

Preferred name: 2-Nitro-1-phenylpropene
IUPAC: 2-nitroprop-1-enylbenzene
English name: 1-Phenyl-2-nitropropene
Molecular formula: C9H9NO2
Molecular weight: 163.17

Names & synonyms

2-nitro-3-phenyl-2-propene2-NITRO-1-PHENYLPROPENE(2-nitro-propenyl)-benzeneMFCD00014720Maybridge1_007263SCHEMBL414380SCHEMBL1127238SCHEMBL11285728WGSVFWFSJDAYBM-UHFFFAOYSA-NAKOS017269182DB-006200NS00067944

Show more names

P2NPPhenyl-2-nitropropene2-NITROPROP-1-ENYLBENZENEp2np powder pureBETA-METHYLNITROSTYRENEβ-Methyl-β-nitrostyrene1-(PHENYL) 2-NITROPROPENE1-Phenyl-2-nitropropene (P2NP)TRANS-BETA-METHYL-BETA-NITROSTYRENENSC2014

Database identifiers

CAS: 705-60-2
PubChem CID: 12807
DTXSID: DTXSID1041188

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 187

Experimental & physicochemical properties

DrugsPharmaceuticals -> Synthetic Cannabinoids or Psychoactive Compounds

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 63 · 63-65 °C (lit.)
Boiling point: 263 · 263.0±9.0 °C(Predicted)
Density: 1.141 · 1.141±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: Acetone, Chloroform, Dichloromethane, Methanol
form: Crystalline Powder
color: Yellow
InChI: InChI=1S/C9H9NO2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3
InChIKey: WGSVFWFSJDAYBM-BQYQJAHWSA-N
SMILES: C1(C=C([N+]([O-])=O)C)=CC=CC=C1
FDA UNII: 17 M2UOTY · YT17M2UOTY
NIST Chemistry Reference: Benzene, (2-nitro-1-propenyl)-(705-60-2)
EPA Substance Registry System: (2-Nitro-1-propenyl)benzene (705-60-2)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 301 · P301+P312+P330
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
RTECS: 6495000 · DA6495000
HS Code: 29042090 · 29042090

Safety & regulation

Safety data

wgk: 3
rtecs: DA6495000
hs_code: 29042090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-37/39
Hazard statements: H302
Precautionary statements: P301+P312+P330

Chemistry & industry

Applications · 2 items

Uses1-phenyl-2-nitropropene is used in the production of pharmaceuticals, for instance, for drug Adderall, a drug used to treat ADHD and narcolepsy.

General Descriptiontrans-β-Methyl-β-nitrostyrene (1-phenyl-2-nitropropene), a nitrostyrene derivative is an α,β-disubstituted nitroalkene. It has been synthesized by reacting benzaldehyde with nitroethane and butylamine. Spectroscopic analysis of 1-phenyl-2-nitropropene has been done using FT-IR, FT-Raman, NMR and UV.