CAS 5876-51-7 1-Iodo-3,4-methylenedioxybenzene (HCID 138620)

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Basic information

CAS: 5876-51-7
Standard SMILES: Ic1ccc2c(c1)OCO2
InChIKey: NMMCBIXYIYQHCP-UHFFFAOYSA-N
Molecular formula: C7H5IO2
Average molar mass: 248.02 g/mol
Monoisotopic mass: 247.9334274

Names & identifiers

Preferred name: 1-Iodo-3,4-methylenedioxybenzene
IUPAC: 5-iodo-1,3-benzodioxole
English name: 1-Iodo-3,4-methylenedioxybenzene
Molecular formula: C7H5IO2
Molecular weight: 248.02

Names & synonyms

5876-51-71-Iodo-3,4-methylenedioxybenzeneDTXSID00207491RefChem:76082DTXCID00129982674-184-1NMMCBIXYIYQHCP-UHFFFAOYSA-N5-iodobenzo[d][1,3]dioxole5-Iodo-1,3-benzodioxole5-iodo-2h-1,3-benzodioxoleMFCD000797665-Iodo-benzo[1,3]dioxole

Show more names

5-Iodine Pepper Ring1,3-Benzodioxole, 5-iodo-2-iodo-5-nitrobenzenamine5-Iodo-2-methylbenzotrifluoride4-Iodo-1,2-(Methylenedioxy)benzene

5-iodo-1,3-dioxaindane3,4-methylenedioxyiodobenzeneSCHEMBL31170455-Iodo-1,3-benzodioxole, AldrichCPRAKOS009319648SY062445EN300-107850O11452

Database identifiers

CAS: 5876-51-7
PubChem CID: 138620
DTXSID: DTXSID00207491
EC Number: 674-184-1
Nikkaji: J685.190H

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 18.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 129

Physicochemical properties

Boiling point: 94 °C · 94 °C
Density: 1 · 1,91 g/cm3
Flash point: 111 ℃ · 111℃
storage temp.: 2 · 2-8°C(protect from light)
solubility: Chloroform, Methanol
form: Oil
color: Brown
InChI: 1S/C7H5IO2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3H,4H2
InChIKey: NMMCBIXYIYQHCP-UHFFFAOYSA-N
SMILES: Ic1ccc2OCOc2c1
CAS DataBase Reference: 5876 · 5876-51-7(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 315 · H315-H318-H335-H412
Precautionary statements: 273 · P273-P280-P302+P352-P305+P351+P338+P310

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 3
hs_code: 29329990
risk_code: 36/37/38-52-41-37/38
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xi
safety_code: 26-36/37/39-39
hazard_class: IRRITANT
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H318-H335-H412
Hazard Classifications: Aquatic Chronic 3Eye Dam. 1Skin Irrit. 2STOT SE 3
Precautionary statements: P273-P280-P302+P352-P305+P351+P338+P310

Chemistry & industry

Applications

Uses1-Iodo-3,4-methylenedioxybenzene is an iodinated benzodioxole used in the preparation of various biologically active compounds such as the antiviral and antitumor agents.