3-Bromo-4-isopropoxy-5-methoxybenzonitrile
Basic information
- CAS
515848-62-1- Standard SMILES
COc1cc(C#N)cc(Br)c1OC(C)C- InChIKey
DNCFZWKSHFLLGT-UHFFFAOYSA-N- Molecular formula
- C11H12BrNO2
- Average molar mass
- 270.12 g/mol
- Monoisotopic mass
- 269.00514
Names & identifiers
- Preferred name
- 3-Bromo-4-isopropoxy-5-methoxybenzonitrile
- IUPAC
- 3-bromo-5-methoxy-4-propan-2-yloxybenzonitrile
- English name
- 3-Bromo-4-isopropoxy-5-methoxybenzonitrile
- Molecular formula
- C11H12BrNO2
- Molecular weight
- 270.12
Names & synonyms
3-bromo-4-isopropoxy-5-methoxybenzonitrile515848-62-1DTXSID10352805RefChem:277465DTXCID903038703-bromo-5-methoxy-4-propan-2-yloxybenzonitrileMFCD022565493-bromo-5-methoxy-4-(propan-2-yloxy)benzonitrile3-bromo-5-methoxy-4-(methylethoxy)benzenecarbonitrileCHEMBL5005844ALBB-008952BBL013657
Show more names
3-bromo-5-methoxy-4-propan-2-yloxy-benzonitrile3-bromo-4-isopropoxy-5-methoxybenzenemethylnitrileBenzonitrile, 3-bromo-5-methoxy-4-(1-methylethoxy)-
SBB016326STK408908AKOS000273732AS-406243-bromo-4-isopropoxy-5-methoxy-benzonitrileCS-0312836ST50208627AS-871/43213416
Database identifiers
- CAS
515848-62-1- PubChem CID
- 735529
- DTXSID
DTXSID10352805- ChEMBL
CHEMBL5005844- EC Number
- 678-749-3
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 42.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 248
Physicochemical properties
- form
- solid
- InChI
- 1S/C11H12BrNO2/c1-7(2)15-11-9(12)4-8(6-13)5-10(11)14-3/h4-5,7H,1-3H3
- InChIKey
- DNCFZWKSHFLLGT-UHFFFAOYSA-N
- SMILES
- Brc1c(c(cc(c1)C#N)OC)OC(C)C
- 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
Suppliers
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Related reactions
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Compound notes
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