Basic information
- CAS
400070-31-7- Standard SMILES
COc1cc(C=O)cc(Br)c1OC(C)C- InChIKey
FHSPPZIJAYIURQ-UHFFFAOYSA-N- Molecular formula
- C11H13BrO3
- Average molar mass
- 273.12 g/mol
- Monoisotopic mass
- 272.00481
Names & identifiers
- Preferred name
- 3-Bromo-4-isopropoxy-5-methoxybenzaldehyde
- IUPAC
- 3-bromo-5-methoxy-4-propan-2-yloxybenzaldehyde
- English name
- 3-Bromo-4-isopropoxy-5-methoxybenzaldehyde
- Molecular formula
- C11H13BrO3
- Molecular weight
- 273.12
Names & synonyms
3-bromo-4-isopropoxy-5-methoxybenzaldehyde400070-31-7DTXSID60352794RefChem:277464DTXCID30303859MFCD022565443-bromo-5-methoxy-4-propan-2-yloxybenzaldehyde3-bromo-5-methoxy-4-(propan-2-yloxy)benzaldehyde3-bromo-5-methoxy-4-(methylethoxy)benzaldehyde3-bromo-4-isopropoxy-5-methoxy-benzaldehydeF3099-6653ALBB-001372
Show more names
ZINC001518523-bromo-4-isopropyloxy-5-methoxybenzaldehyde3-bromo-5-methoxy-4-propan-2-yloxy-benzaldehydeBenzaldehyde, 3-bromo-5-methoxy-4-(1-methylethoxy)-3-bromo-4-isopropoxy-5-methoxybenzaldehyde(SALTDATA: FREE)
BBL013686SBB016327STK346830AKOS000273733VS-03939CS-0274556ST45169154EN300-227989
Database identifiers
- CAS
400070-31-7- PubChem CID
- 735490
- DTXSID
DTXSID60352794
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 208
Physicochemical properties
- Melting point
- 41 · 41-42 °C(Solv: hexane (110-54-3))
- Boiling point
- 335 · 335.0±37.0 °C(Predicted)
- Density
- 1.374 · 1.374±0.06 g/cm3(Predicted)
- form
- solid
- InChI
- 1S/C11H13BrO3/c1-7(2)15-11-9(12)4-8(6-13)5-10(11)14-3/h4-7H,1-3H3
- InChIKey
- FHSPPZIJAYIURQ-UHFFFAOYSA-N
- SMILES
- Brc1c(c(cc(c1)C=O)OC)OC(C)C
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- WGK Germany
- 3 · WGK 3
- 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.
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers6 total
安徽合诺生物科技有限公司0555-2761852
安徽合诺生物科技有限公司18455579438
郑州为易化工产品有限公司0371-88888888 qq272369594;2159423853qq · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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