CAS 2635-13-4 1-Bromo-3,4-(methylenedioxy)benzene (HCID 75831)

Overview

structure in first source

Names & identifiers

Preferred name: 1-Bromo-3,4-(methylenedioxy)benzene
IUPAC: 5-bromo-1,3-benzodioxole
English name: 4-Bromo-1,2-(methylenedioxy)benzene
Molecular formula: C7H5BrO2
Molecular weight: 201.02

Names & synonyms

1-Bromo-3,4-(methylenedioxy)benzeneRefChem:9075252635-13-44-Bromo-1,2-(methylenedioxy)benzene5-Bromo-1,3-benzodioxole5-Bromobenzo[d][1,3]dioxole4-Bromo-1,2-Methylenedioxybenzene1,3-Benzodioxole, 5-bromo-3,4-Methylenedioxybromobenzene5-bromo-2H-1,3-benzodioxole5-bromo-1,3-benzodioxolaneMFCD00005821

Show more names

1,2-METHYLENEDIOXY-4-BROMOBENZENE1-Bromo-3,4-(methylenedioxy)benzene 97%enedioxy)benzeneBROMOBENZODIOXOLETIMTEC-BB SBB0066624-Bromo-1,2-(methyL

5-Bromobenzo-1,3-dioxole5-BROMO-BENZO[1,3]DIOXOLE4-bromo-1,2(methylendioxy)benzeneSTR056014-bromo-1,2-(methylendioxy)benzeneEN300-1049503,4-(methylenedioxy)bromobenzene;5-bromo-1,3-benzodioxole5-bromo-2H-benzo[d]1,3-dioxolane

Database identifiers

CAS: 2635-13-4
PubChem CID: 75831
DTXSID: DTXSID60180953
EC Number: 220-123-5
Nikkaji: J120.460B

Properties

Computed structural properties

XLogP: 2.3
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: 85 · 85-86 °C1 mm Hg(lit.)
Density: 1.669 g/mL · 1.669 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.583(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Inert atmosphere,Room Temperature
solubility: Chloroform, Methanol (Sparingly)
form: Liquid
Specific Gravity: 1.669 · 1.669
color: Clear yellow-orange
BRN: 127407 · 127407
Stability: Light Sensitive
InChI: InChI=1S/C7H5BrO2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3H,4H2
InChIKey: FBOYMIDCHINJKC-UHFFFAOYSA-N
SMILES: O1C2=CC=C(Br)C=C2OC1
CAS DataBase Reference: 2635 · 2635-13-4(CAS DataBase Reference)
NIST Chemistry Reference: 4 · 4-Bromo-1,2-(methylenedioxy)benzene(2635-13-4)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29329990 · 29329990
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 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

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
hs_code: 29329990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-37/39
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

UsesThe coupling of 1-bromo-3,4-(methylenedioxy)benzene with β-methallyl alcohol was catalyzed by Pd(OAc)2 in combination with P(t-Bu)3.

General DescriptionThe coupling of 1-bromo-3,4-(methylenedioxy)benzene with β-methallyl alcohol was catalyzed by Pd(OAc)2 in combination with P(t-Bu)3.