Basic information
- CAS
84434-05-9- Standard SMILES
O=C(O)COc1ccc2sc3ccccc3c(=O)c2c1- InChIKey
LJUKODJASZSKFL-UHFFFAOYSA-N- Molecular formula
- C15H10O4S
- Average molar mass
- 286.3 g/mol
- Monoisotopic mass
- 286.0299798
Names & identifiers
- Preferred name
- 2-(Carboxymethoxy)thioxanthone
- IUPAC
- 2-(9-oxothioxanthen-2-yl)oxyacetic acid
- English name
- [(9-oxo-9H-thioxanthen-2-yl)oxy]acetic acid
- Molecular formula
- C15H10O4S
- Molecular weight
- 286.3
Names & synonyms
[(9-oxo-9H-thioxanthen-2-yl)oxy]acetic acid2-((9-Oxo-9H-thioxanthen-2-yl)oxy)acetic acid((9-Oxo-9H-thioxanthen-2-yl)oxy)acetic acidEINECS 282-803-8BU3L3YF2NY2-(Carboxymethoxy)thioxanthoneUNII-BU3L3YF2NY2-thioxanthonyloxyacetic acidDTXSID602333972-[(9-oxo-9H-thioxanthen-2-yl)oxy]acetic acidAcetic acid, 2-[(9-oxo-9H-thioxanthen-2-yl)oxy]-ACETIC ACID, 2-((9-OXO-9H-THIOXANTHEN-2-YL)OXY)-
Show more names
2-(Carboxymethoxy)-9H-thioxanthene-9-one(9-Oxo-9H-thioxanthene-2-yloxy)acetic acidv[(9-oxo-9H-thioxanthen-2-yl)oxy]acetic acidAcetic acid, [(9-oxo-9H-thioxanthen-2-yl)oxy]-
RefChem:84614DTXCID6015588884434-05-92-(9-oxothioxanthen-2-yl)oxyacetic acid2-carboxymethoxythioxanthoneMFCD27965627C15H10O4SCMTX
Database identifiers
- CAS
84434-05-9- PubChem CID
- 3019853
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 88.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 397
Physicochemical properties
- Boiling point
- 528.9 · 528.9±50.0 °C(Predicted)
- Density
- 1.54 · 1.54[at 20℃]
- vapor pressure
- 0 Pa · 0Pa at 20℃
- pka
- 3.06 · 3.06±0.10(Predicted)
- Water Solubility
- 18.6 mg/L · 18.6mg/L at 20℃
- InChI
- InChI=1S/C15H10O4S/c16-14(17)8-19-9-5-6-13-11(7-9)15(18)10-3-1-2-4-12(10)20-13/h1-7H,8H2,(H,16,17)
- InChIKey
- LJUKODJASZSKFL-UHFFFAOYSA-N
- SMILES
- C(O)(=O)COC1C=CC2SC3=C(C(=O)C=2C=1)C=CC=C3
- LogP
- 1.7 at · 1.7 at 35℃
- FDA UNII
- 3 L3YF2NY · BU3L3YF2NY
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- REACH Registrations
- Active
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
H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, 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
Regulatory InformationStatus: Active Update: 13-03-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/28402
Hazard Classes and CategoriesAquatic Chronic 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H412
- REACH Registrations
- Active
- Precautionary statements
- P273-P501
Chemistry & industry
Suppliers37 total
陕西科贝莱药物研发有限公司13119135307 · [email protected]
Hangzhou Collab Medicine Co.,Ltd.+86-15936229464 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Henan Rane Chemical Co., Ltd.+86-18738066252 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
上海铱鑫医药科技有限公司13671725141 · [email protected]
湖北魏氏化学试剂股份有限公司17771898297 13125137661 · [email protected]
郑州安步防护用具有限公司+86-0371-88006763; +86-15988602810 · [email protected]
亚化进出口（江苏）有限公司+8615105181882 · [email protected]
武汉壹加壹生物科技有限公司027-027-16602739303 16602739303 · [email protected]
上海三线态生物医药科技有限公司18946021481 18946021481 · [email protected]
南兴化工（江苏）有限公司0512-66387035 18662433356 · [email protected]
Henan Alfa Chemical Co., Ltd+8618339805032 · [email protected]
上海博熠生物医药科技有限公司
Related reactions
6 records
Compound notes
Loading…