1-Bromo-4-(diethoxymethyl)benzene

HCID 688340

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Basic information

CAS: 34421-94-8
Standard SMILES: CCOC(OCC)c1ccc(Br)cc1
InChIKey: BFSNEBVTOODGHZ-UHFFFAOYSA-N
Molecular formula: C11H15BrO2
Average molar mass: 259.14 g/mol
Monoisotopic mass: 258.02554182

Names & identifiers

Preferred name: 1-Bromo-4-(diethoxymethyl)benzene
IUPAC: 1-bromo-4-(diethoxymethyl)benzene
English name: 4-Bromobenzaldehyde diethyl acetal
Molecular formula: C11H15BrO2
Molecular weight: 259.14

Names & synonyms

1-Bromo-4-(diethoxymethyl)benzeneRefChem:430585678-205-534421-94-84-Bromobenzaldehyde diethyl acetal4-BromobenzaldehydeDiethylAcetalMFCD018635144-bromobenzaldehyde diethylacetal4-bromobenzaldehydediethyl acetalAKOS005207008CS-W0101564-Bromobenzaldehyde diethyl acetal, 99%

Show more names

4-Bromo-,-Diethoxytoluene4-bromobenzaldehyde acetal4-bromo-à,à-diethoxytoluene4-bromobenzaldehyde dithyl acetal4-Bromo-alpha,alpha-diethoxytoluene4-Bromobenzaldehydediethylacetal,98%4-Bromobenzaldehyde Diethyl Acetal >

CS-17336D77705Benzene, 1-bromo-4-(diethoxymethyl)-1-Bromo-4-diethoxymethyl-benzeneAMY7729SCHEMBL508188DTXSID503508801-bromo-4-(diethoxymethyl) benzene

Database identifiers

CAS: 34421-94-8
PubChem CID: 688340
DTXSID: DTXSID50350880
EC Number: 678-205-5
Nikkaji: J2.056.738D

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 18.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 5
Heavy atoms: 14
Formal charge: 0
Complexity: 138

Physicochemical properties

Boiling point: 75 °C0.2 · 75 °C0.2 mm Hg(lit.)
Density: 1.274 g/mL · 1.274 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.513(lit.)
Flash point: 221 °F · 221 °F
storage temp.: 2 · Storage temp. 2-8°C
form: Liquid
color: Clear colorless to pale yellow
BRN: 2448775 · 2448775
InChI: 1S/C11H15BrO2/c1-3-13-11(14-4-2)9-5-7-10(12)8-6-9/h5-8,11H,3-4H2,1-2H3
InChIKey: BFSNEBVTOODGHZ-UHFFFAOYSA-N
SMILES: CCOC(OCC)c1ccc(Br)cc1
CAS DataBase Reference: 34421 · 34421-94-8(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
PPE: Eyeshields, Gloves
Hazard Codes: Xn
Risk Statements: 22 · 22-36/37/38
Safety Statements: 24 · 24/25-37/39-26
WGK Germany: 3 · 3
HS Code: 29110000 · 29110000
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

PPE: Eyeshields, Gloves
wgk: 3
hs_code: 29110000
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 24/25-37/39-26
Storage Class: 10 - Combustible liquids
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications · 3 items

Uses4-Bromobenzaldehyde diethyl acetal is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff.

Uses4-Bromobenzaldehyde diethyl acetal may be used in the preparation of 4-ethynylbenzaldehyde diethylacetal.

General Description4-Bromobenzaldehyde diethyl acetal is also known as p-bromobenzaldehyde dimethyl acetal. It is employed during chemical decomposition of pladienolide D to benzylidene acetal.