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Basic information
- CAS
5042-53-5- Standard SMILES
CC(=O)CSc1ccccc1- InChIKey
XREBEJBUPRGGTB-UHFFFAOYSA-N- Molecular formula
- C9H10OS
- Average molar mass
- 166.24 g/mol
- Monoisotopic mass
- 166.04523594
Overview
structure in first source
Names & identifiers
- Preferred name
- 3-Phenylthiopropan-2-one
- IUPAC
- 1-phenylsulfanylpropan-2-one
- English name
- (Phenylthio)propanone
- Molecular formula
- C9H10OS
- Molecular weight
- 166.24
Names & synonyms
3-phenylthiopropan-2-oneRefChem:9116195042-53-51-(Phenylthio)propan-2-one(PHENYLTHIO)PROPANONE1-phenylsulfanylpropan-2-one1-(phenylsulfanyl)propan-2-oneMFCD000149921-(Phenylthio)-2-propanone1-(phenylsulfanyl)acetone2-Propanone, 1-(phenylthio)-1-phenylthioacetone
Show more names
(Phenylthio)acetone(Phenylthio)propane((PHENYLTHIO)PROPANONE01-Phenylthio-2-propanone1-(Phenylthio)propane-2-one3-(Phenylthio)propane-2-one
NSC60970SCHEMBL7407ghl.PD_Mitscher_leg0.6971-phenylsulfanyl-propan-2-oneDTXSID60289455XREBEJBUPRGGTB-UHFFFAOYSA-NFAA04253NSC-60970
Database identifiers
- CAS
5042-53-5- PubChem CID
- 247129
- DTXSID
DTXSID60289455- EC Number
- 672-524-3
- Nikkaji
Properties
Computed structural propertiesFilling in
- XLogP
- 2.2
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 128
Physicochemical properties
- Melting point
- 32 · 32-34
- Boiling point
- 142 °C · 142 °C(Press: 17 Torr)
- Density
- 1.1 · 1.10±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- crystalline solid
- color
- White
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362
- Hazard Codes
- Xi
- Hazard Note
- Irritant
- HazardClass
- IRRITANT, KEEP COLD, STENCH
- HS Code
- 2930909899 · 2930909899
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2930909899
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- hazard_class
- IRRITANT, KEEP COLD, STENCH
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362
Chemistry & industry
Applications
Uses1-(Phenylthio)propan-2-one is a useful reagent for the preparation of (oxo-phenylsulfanyl)benzoates.
Suppliers25 total
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
南京林叶化学试剂有限公司13376084917 13376082704 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
山东李比希生物医药科技有限公司17866677155 · [email protected]
南京诺利斯医药科技有限公司13901585132 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
南京诺利斯医药科技有限公司13901585132 · [email protected]
上海健超生物科技有限公司150-2103-5486 18017383231 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
南京世洲生物科技有限公司025-85563444 18351873721 · [email protected]
武汉凯威斯科技有限公司027-67849912 · [email protected]
陕西缔都医药化工有限公司
Related reactions
6 records
Compound notes
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