5-(2-Nitroethenyl)-1,3-benzodioxole

HCID 94945

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Basic information

CAS: 1485-00-3
Standard SMILES: O=[N+]([O-])C=Cc1ccc2c(c1)OCO2
InChIKey: KFLWBZPSJQPRDD-UHFFFAOYSA-N
Molecular formula: C9H7NO4
Average molar mass: 193.16 g/mol
Monoisotopic mass: 193.0375077

Names & identifiers

Preferred name: 5-(2-Nitroethenyl)-1,3-benzodioxole
IUPAC: 5-(2-nitroethenyl)-1,3-benzodioxole
English name: 3,4-Methylenedioxy-beta-nitrostyrene
Molecular formula: C9H7NO4
Molecular weight: 193.16

Names & synonyms

5-(2-nitroethenyl)-1,3-benzodioxoleDTXSID401017137RefChem:529614DTXCID2014754705-(2-nitroethenyl)-2H-1,3-benzodioxole5-(2-nitrovinyl)-1,3-benzodioxoleMFCD000145755-(2-Nitro-vinyl)-benzo[1,3]dioxolePiperonyliden-NitromethanMaybridge1_006736SCHEMBL744717KFLWBZPSJQPRDD-UHFFFAOYSA-N

Show more names

(E)-5-(2-nitrovinyl)benzo[d][1,3]dioxoleMDBNNSC 170724MNS (MDBN)5-(2-Nitrovinyl)AKOS BBS-00006781Syk Inhibitor IIIMNS, 10 mM in DMSOTIMTEC-BB SBB007833

HMS3652B14XAA56848s4921AKOS028108305SY464915MNS (3,4-Methylenedioxy-?-nitrostyrene)DB-0142203,4-Methylenedioxy-1-(2-nitroethenyl)-benzene

Database identifiers

CAS: 1485-00-3
PubChem CID: 94945
DTXSID: DTXSID401017137

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 64.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 248

Physicochemical properties

Melting point: 159 · 159-163 °C
Boiling point: 329.36 °C · 329.36°C (rough estimate)
Density: 1.4058 · 1.4058 (rough estimate)
refractive index: 1.52 · 1.5200 (estimate)
storage temp.: 2 · Sealed in dry,2-8°C
solubility: Soluble in DMSO (up to 50 mg/ml).
form: Yellow to brown solid
color: Yellow
Sensitive: Light Sensitive
BRN: 192350 · 192350
Stability: 2 years · Stable for 2 years from date of purchase as supplied. Solutions in DMSO may be stored at -20° for up to 1 month.
InChI: InChI=1S/C9H7NO4/c11-10(12)4-3-7-1-2-8-9(5-7)14-6-13-8/h1-5H,6H2
InChIKey: KFLWBZPSJQPRDD-UHFFFAOYSA-N
SMILES: O1C2=CC=C(C=C[N+]([O-])=O)C=C2OC1
CAS DataBase Reference: 1485 · 1485-00-3(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
NIST Chemistry Reference: 3 · 3,4-Methylenedioxy-«beta»-nitrostyrene(1485-00-3)
UNSPSC Code: 12352200 · 12352200
NACRES: 77 · NA.77
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
Hazard Codes: Xn,Xi,T
Risk Statements: 36 · 36/37/38-22-25
Safety Statements: 36 · 36/37/39-26-45
RIDADR: 2811 · UN 2811 6.1/PG 3
WGK Germany: 3 · WGK 3
RTECS: 5270000 · WL5270000
HS Code: 29329990 · 29329990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2

Safety & regulation

Safety data

wgk: WGK 3
rtecs: WL5270000
ridadr: UN 2811 6.1/PG 3
hs_code: 29329990
risk_code: 36/37/38-22-25
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi,T
safety_code: 36/37/39-26-45
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
Precautionary statements: P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313