1-(2-Nitroethenyl)-4-(phenylmethoxy)benzene

HCID 2737892

Notes Reactions

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Basic information

CAS: 2982-55-0
Standard SMILES: O=[N+]([O-])C=Cc1ccc(OCc2ccccc2)cc1
InChIKey: MSDHJAWQEZOXGV-UHFFFAOYSA-N
Molecular formula: C15H13NO3
Average molar mass: 255.27 g/mol

Names & identifiers

Preferred name: 1-(2-Nitroethenyl)-4-(phenylmethoxy)benzene
IUPAC: 1-(2-nitroethenyl)-4-phenylmethoxybenzene
English name: 4-Benzyloxy-trans-beta-nitrostyrene 97
Molecular formula: C15H13NO3
Molecular weight: 255.27

Names & synonyms

1-(2-Nitroethenyl)-4-(phenylmethoxy)benzeneRefChem:2238012982-55-0Oprea1_361685SCHEMBL236394MSDHJAWQEZOXGV-UHFFFAOYSA-N1-benzyloxy-4-(2-nitrovinyl)benzeneG900094-Benzyloxy-β-nitroestyrene4-benzyloxy-trans-β-nitrostyrene1-(Benzyloxy)-4-(2-nitrovinyl)benzene4-Benzyloxy-trans-β-nitrostyrene

Show more names

4-Benzyloxy-trans-beta-nitrostyrene 97(E)-1-(benzyloxy)-4-(2-nitrovinyl)benzeneBenzene, 1-(2-nitroethenyl)-4-(phenylmethoxy)-4-Benzyloxy-trans-β-nitrostyrene, CAS 2982-55-01-(Benzyloxy)-4-(2-nitrovinyl)benzene - [B93702]

Database identifiers

CAS: 2982-55-0
PubChem CID: 2737892
EC Number: 626-278-9

Properties

Computed structural properties

XLogP: 3.5
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: 297

Physicochemical properties

Melting point: 121 · 121-125 °C (lit.)
Boiling point: 427.9 · 427.9±25.0 °C(Predicted)
Density: 1 · 1+-.0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
form: solid
Appearance: Yellow to brown Solid
InChI: 1S/C15H13NO3/c17-16(18)11-10-13-6-8-15(9-7-13)19-12-14-4-2-1-3-5-14/h1-11H,12H2
InChIKey: MSDHJAWQEZOXGV-UHFFFAOYSA-N
SMILES: [O-][N+](=O)\C=C\c1ccc(OCc2ccccc2)cc1
UNSPSC Code: 12352100 · 12352100
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

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesEye Dam. 1 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: UN 3077 9/PG 3
risk_code: 41-51/53
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: Xi,N
safety_code: 26-36/37/39-61
Storage Class: 11 - Combustible Solids
Hazard statements: H318
Hazard Classifications: Eye Dam. 1
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Upstream & downstream products

Upstream raw materials

4-Benzyloxybenzaldehyde

Suppliers15 total

江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]

安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]

Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]

上海统亚国镁化学试剂有限公司02161303134 13166188125

上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]

Related reactions

6 records

New reaction record

HRID 105616As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 136993As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 1211431As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 1459137As reactantuspto-grants-1998_12

HRID 2140227As reactantTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

HRID 2322821As productTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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