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Basic information
- CAS
1132-05-4- Standard SMILES
C=CCc1cc(C(C)=O)ccc1O- InChIKey
XVTCWUFLNLZPEJ-UHFFFAOYSA-N- Molecular formula
- C11H12O2
- Average molar mass
- 176.21 g/mol
- Monoisotopic mass
- 176.08372962
Names & identifiers
- Preferred name
- 3'-Allyl-4'-hydroxyacetophenone
- IUPAC
- 1-(4-hydroxy-3-prop-2-enylphenyl)ethanone
- English name
- 3'-ALLYL-4'-HYDROXYACETOPHENONE
- Molecular formula
- C11H12O2
- Molecular weight
- 176.21
Names & synonyms
1132-05-43'-Allyl-4'-hydroxyacetophenoneAcetophenone, 3'-allyl-4'-hydroxy-3-Allyl-4-hydroxy-acetophenon3-Allyl-4-hydroxy-acetophenoneDTXSID60293476Ethanone, 1-(4-hydroxy-3-(2-propenyl)phenyl)-Ethanone, 1-[4-hydroxy-3-(2-propenyl)phenyl]-RefChem:90297DTXCID70244616625-173-5XVTCWUFLNLZPEJ-UHFFFAOYSA-N
Show more names
3′-Allyl-4′BUTTPARK 94\04-784-ACETYL-2-ALLYLPHENOL4-(4,5-dichloro-1-imidazolyl)aniline
1-(3-Allyl-4-hydroxyphenyl)ethanone1-(4-hydroxy-3-prop-2-enylphenyl)ethanone3-allyl-4-hydroxyacetophenone1-(3-Allyl-4-hydroxyphenyl)ethan-1-one3/'-Allyl-4/'-hydroxyacetophenoneMFCD000680151-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]ethan-1-one3 inverted exclamation marka-Allyl-4 inverted exclamation marka-hydroxyacetophenone
Database identifiers
- CAS
1132-05-4- PubChem CID
- 259653
- DTXSID
DTXSID60293476- EC Number
- 625-173-5
- Nikkaji
- J954.877G
Properties
Computed structural propertiesFilling in
- XLogP
- 2.3
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 198
Physicochemical properties
- Melting point
- 115 · 115-119 °C (lit.)
- Boiling point
- 200 · 200-201 °C(Press: 21 Torr)
- Density
- 1.075 · 1.075±0.06 g/cm3(Predicted)
- pka
- 8.5 · 8.50±0.18(Predicted)
- form
- powder
- color
- Pale yellow amorphous
- InChI
- 1S/C11H12O2/c1-3-4-10-7-9(8(2)12)5-6-11(10)13/h3,5-7,13H,1,4H2,2H3
- InChIKey
- XVTCWUFLNLZPEJ-UHFFFAOYSA-N
- SMILES
- CC(=O)c1ccc(O)c(CC=C)c1
- CAS DataBase Reference
- 1132 · 1132-05-4(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 318 · H318
- Precautionary statements
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
Danger
H318 (97.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesEye Dam. 1 (97.5%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2914500090
- risk_code
- 41
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H318
- Hazard Classifications
- Eye Dam. 1
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Preparation methods
PreparationPreparation by thermal Claisen rearrangement of 4-(allyloxy)acetophenone, in boiling N,N-dimethylaniline ; in diphenyl ether at 185° or at reflux (76%) without solvent at 200–210° (78%), at 200–230°(96%) or at 260–270° (64%).
Suppliers19 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
宝鸡缔都医药化工有限公司029-81145305 17791533577 · [email protected]
苏州岚云医药科技有限公司2332782371 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
陕西麟邦实业有限公司17709134430 · [email protected]
上海鑫圭生物科技有限公司15121041756 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
上海源叶生物科技有限公司
Related reactions
4 records
Compound notes
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