Basic information
- CAS
213690-00-7- Standard SMILES
CCN(C=CC(=O)c1cc(Br)ccc1O)CC- InChIKey
WGCAWTUPPWTJJF-UHFFFAOYSA-N- Molecular formula
- C13H16BrNO2
- Average molar mass
- 298.18 g/mol
- Monoisotopic mass
- 297.03644
Names & identifiers
- Preferred name
- 1-(5-Bromo-2-hydroxyphenyl)-3-(diethylamino)prop-2-en-1-one
- IUPAC
- 1-(5-bromo-2-hydroxyphenyl)-3-(diethylamino)prop-2-en-1-one
- English name
- 1-(5-Bromo-2-hydroxyphenyl)-3-(diethyl&
- Molecular formula
- C13H16BrNO2
- Molecular weight
- 298.18
Names & synonyms
1-(5-bromo-2-hydroxyphenyl)-3-(diethylamino)prop-2-en-1-oneDTXSID50408032RefChem:225669DTXCID30358884213690-00-7SCHEMBL1528647SCHEMBL308670351-(5-Bromo-2-hydroxyphenyl)-3-(diethyl&2-Propen-1-one, 1-(5-bromo-2-hydroxyphenyl)-3-(diethylamino)-JRH-02904, (E)-1-(5-Bromo-2-hydroxyphenyl)-3-(diethylamino)prop-2-en-1-one, 97%
Database identifiers
- CAS
213690-00-7- PubChem CID
- 5072271
- DTXSID
DTXSID50408032- EC Number
- 621-738-5
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 277
Physicochemical properties
- Melting point
- 73 · 73-77 °C(lit.)
- Boiling point
- 389.4 · 389.4±42.0 °C(Predicted)
- Density
- 1.361 · 1.361±0.06 g/cm3(Predicted)
- pka
- 7.19 · 7.19±0.43(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
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
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 39 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Suppliers1 total
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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