3-Bromo-4-ethoxy-5-methoxybenzonitrile
Basic information
- CAS
495396-35-5- Standard SMILES
CCOc1c(Br)cc(C#N)cc1OC- InChIKey
AMMHOLOYPXBDNB-UHFFFAOYSA-N- Molecular formula
- C10H10BrNO2
- Average molar mass
- 256.1 g/mol
- Monoisotopic mass
- 254.98949
Names & identifiers
- Preferred name
- 3-Bromo-4-ethoxy-5-methoxybenzonitrile
- IUPAC
- 3-bromo-4-ethoxy-5-methoxybenzonitrile
- English name
- 3-Bromo-4-ethoxy-5-methoxy-benzonitrile
- Molecular formula
- C10H10BrNO2
- Molecular weight
- 256.1
Names & synonyms
3-bromo-4-ethoxy-5-methoxybenzonitrile495396-35-5DTXSID90352803RefChem:277439DTXCID20303868MFCD022564993-Bromo-4-Ethoxy-5-Methoxy-Benzonitrile3-bromo-4-ethoxy-5-methoxybenzenecarbonitrileALBB-008938BBL013654SBB016323STK397364
Show more names
AKOS B004814OTAVA-BB BB7018930020Benzonitrile, 3-bromo-4-ethoxy-5-methoxy-3-bromo-4-ethoxy-5-methoxybenzenemethylnitrile
AKOS000273720AS-63863DB-030457ST45166814AK-968/40710006F3675213-Bromo-4-ethoxy-5-methoxybenzonitrile, AldrichCPR
Database identifiers
- CAS
495396-35-5- PubChem CID
- 735527
- DTXSID
DTXSID90352803- EC Number
- 678-703-2
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 42.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 225
Physicochemical properties
- form
- solid
- InChI
- 1S/C10H10BrNO2/c1-3-14-10-8(11)4-7(6-12)5-9(10)13-2/h4-5H,3H2,1-2H3
- InChIKey
- AMMHOLOYPXBDNB-UHFFFAOYSA-N
- SMILES
- Brc1c(c(cc(c1)C#N)OC)OCC
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 302 · H302-H312-H315-H319-H331-H335
- Precautionary statements
- 261 · P261-P280-P304+P340-P305+P351+P338-P405-P501a
- RIDADR
- 3439 · UN3439
- WGK Germany
- 3 · WGK 3
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Safety data
- wgk
- WGK 3
- ridadr
- UN3439
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
- H302-H312-H315-H319-H331-H335
- Precautionary statements
- P261-P280-P304+P340-P305+P351+P338-P405-P501a
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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