3-Benzyloxy-trans-beta-nitrostyrene

HCID 5368282

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Basic information

CAS: 24550-32-1
Standard SMILES: O=[N+]([O-])/C=C/c1cccc(OCc2ccccc2)c1
InChIKey: XFBMDILDMJAPDU-MDZDMXLPSA-N
Molecular formula: C15H13NO3
Average molar mass: 255.27 g/mol
Monoisotopic mass: 255.08954328

Names & identifiers

Preferred name: 3-Benzyloxy-trans-beta-nitrostyrene
IUPAC: 1-[(E)-2-nitroethenyl]-3-phenylmethoxybenzene
English name: trans-3-Benzyloxy-trans-β-nitrostyrene
Molecular formula: C15H13NO3
Molecular weight: 255.27

Names & synonyms

3-Benzyloxy-trans-beta-nitrostyreneRefChem:498060623-870-924550-32-1CHEMBL4095869(E)-1-(Benzyloxy)-3-(2-nitrovinyl)benzene1-[(E)-2-nitroethenyl]-3-phenylmethoxybenzeneBenzene, 1-(2-nitroethenyl)-3-(phenylmethoxy)-Oprea1_522172SCHEMBL510222936343-21-4BDBM50259770

Show more names

3-benzyloxy-trans-β-nitrostyrenetrans-3-Benzyloxy-trans-β-nitrostyrene3-Benzyloxy-trans-β-nitrostyrene1-(benzyloxy)-3-((Z)-2-nitroethenyl)benzene1-[(Z)-2-nitroethenyl]-3-phenylmethoxybenzene3-Benzyloxy-trans-β-nitrostyrene, CAS 24550-32-1

AKOS003262100AKOS0158890631-(Benzyloxy)-3-(2-nitrovinyl)benzene3-Benzyloxy-trans-beta-nitrostyrene, 97%Ethylene, 1-nitro-2-[3-benzyloxyphenyl]-1-Benzyloxy-3-((E)-2-nitro-vinyl)-benzene(E)-1-((3-(2-nitrovinyl)phenoxy)methyl)benzene1-(Benzyloxy)-3-[(E)-2-nitroethenyl]benzene #

Database identifiers

CAS: 24550-32-1
PubChem CID: 5368282
ChEMBL: CHEMBL4095869
EC Number: 623-870-9

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 19
Formal charge: 0
Complexity: 305

Physicochemical properties

Melting point: 93 · 93-97 °C (lit.)
Boiling point: 417.789 · 417.789±25.00 °C(Press: 760.00 Torr)(predicted)
Density: 1.208 · 1.208±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
form: solid
InChI: 1S/C15H13NO3/c17-16(18)10-9-13-7-4-8-15(11-13)19-12-14-5-2-1-3-6-14/h1-11H,12H2
InChIKey: XFBMDILDMJAPDU-UHFFFAOYSA-N
SMILES: [O-][N+](=O)\C=C\c1cccc(OCc2ccccc2)c1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 318 · H318
Precautionary statements: 280 · P280-P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,N
Risk Statements: 41 · 41-51/53
Safety Statements: 26 · 26-36/37/39-61
RIDADR: 3077 · UN 3077 9/PG 3
WGK Germany: 3 · 3
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 1 · Eye Dam. 1