Basic information
- CAS
29681-98-9- Standard SMILES
CC(=O)CC(=O)c1ccc(F)cc1- InChIKey
GEFZIAWNHFKQDM-UHFFFAOYSA-N- Molecular formula
- C10H9FO2
- Average molar mass
- 180.17 g/mol
- Monoisotopic mass
- 180.05865775
Names & identifiers
- Preferred name
- 1-(4-Fluoro-phenyl)-butane-1,3-dione
- IUPAC
- 1-(4-fluorophenyl)butane-1,3-dione
- English name
- 1-(4-Chloro-phenyl)-butane-1,3-dione
- Molecular formula
- C10H9FO2
- Molecular weight
- 180.18
Names & synonyms
1-(4-Fluoro-phenyl)-butane-1,3-dioneRefChem:425467807-797-11-(4-fluorophenyl)butane-1,3-dione29681-98-91-(4-fluorophenyl)-1,3-butanedioneMFCD004631391,3-Butanedione, 1-(4-fluorophenyl)-1-(4-FLUOROPHENYL)-1,3-DIOXOBUTANEp-fluorobenzoylacetone1,3-Butanedione,1-(4-fluorophenyl)-4-fluorobenzoylacetone
Show more names
1-(4-Chloro-phenyl)-butane-1,3-dione1-(4-CHLORO-PHENYL)-BUTANE-1,3-DIONE（WS204308）(3Z)-4-(4-FLUOROPHENYL)-4-HYDROXYBUT-3-EN-2-ONEJR-13969, 1-(4-Fluorophenyl)butane-1,3-dione, 97%
(4-Fluorobenzoyl)acetone1-(4-fluorobenzoyl)acetoneSCHEMBL120769DTXSID40330792GEFZIAWNHFKQDM-UHFFFAOYSA-NAKOS008966971AB90925AS-62895
Database identifiers
- CAS
29681-98-9- PubChem CID
- 432655
- DTXSID
DTXSID40330792- EC Number
- 807-797-1
- Nikkaji
- J2.251.925E
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 205
Physicochemical properties
- Melting point
- 45 to · 45.0 to 49.0 °C
- Boiling point
- 117 °C/4mmHg · 117°C/4mmHg(lit.)
- Density
- 1.16 · 1.160±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 8.68 · 8.68±0.10(Predicted)
- color
- White to Orange to Green
- λmax
- 318 nm · 318nm(H2O)(lit.)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- HS Code
- 2914790090 · 2914790090
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 (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.
Safety data
- hs_code
- 2914790090
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Suppliers56 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
上海衡新化工科技有限公司13917104483; 13917104483 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
河南赢创生物科技有限公司16650615803 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
安特希（苏州）生物科技有限公司19951207836
上海仲因实业有限公司2537653158 16621191650 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
河南伊诺凯新材料有限公司13290191024 13290191024 · [email protected]
TCI AMERICA800-4238616 · [email protected]
Related reactions
10 records
Compound notes
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