Basic information
- CAS
63413-91-2- Standard SMILES
O=C(O)C=CSc1ccccc1- InChIKey
QCLSYKCZWZYPIX-UHFFFAOYSA-N- Molecular formula
- C9H8O2S
- Average molar mass
- 180.23 g/mol
- Monoisotopic mass
- 180.02450067
Names & identifiers
- Preferred name
- 3-(Phenylthio)-2-propenoic acid
- IUPAC
- 3-phenylsulfanylprop-2-enoic acid
- English name
- 3-(Phenylthio)acrylic acid
- Molecular formula
- C9H8O2S
- Molecular weight
- 180.22
Names & synonyms
3-(Phenylthio)acrylic acid3-(Phenylthio)-2-propenoic acid33GG76Q229NSC-122682UNII-33GG76Q2292-Propenoic acid, 3-(phenylthio)-3-phenylsulfanyl-acrylic acidSCHEMBL600479SCHEMBL11376842SCHEMBL11376843QCLSYKCZWZYPIX-UHFFFAOYSA-NAKOS028111382
Show more names
3-(phenylthio)acrylic acid, mixture of cis A3-(Phenylthio)acrylic acid,mixture of cis and trans3-(PHENYLTHIO)ACRYLIC ACID, 98%, MIXTURE OF CIS AND TRANS3-(Phenylthio)acrylic acid, mixture of cis and trans
3-(PHENYLSULFANYL)PROP-2-ENOIC ACIDQ27455338
Database identifiers
- CAS
63413-91-2- PubChem CID
- 275706
- UNII
- 33GG76Q229
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 171
Physicochemical properties
- Melting point
- 102 · 102-106 °C (lit.)
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- color
- Pale Brown to Light Brown
- InChI
- 1S/C9H8O2S/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6-
- InChIKey
- QCLSYKCZWZYPIX-SREVYHEPSA-N
- SMILES
- OC(=O)\C=C/Sc1ccccc1
- FDA UNII
- 33 GG76Q229 · 33GG76Q229
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses3-(Phenylthio)acrylic acid is also referred as cis-β-phenyl thioacrylic acid. Ionization constants of cis-β-phenyl thioacrylic acid and their ring derivatives have been evaluated.
General Description3-(Phenylthio)acrylic acid is also referred as cis-β-phenyl thioacrylic acid. Ionization constants of cis-β-phenyl thioacrylic acid and their ring derivatives have been evaluated.
Suppliers8 total
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]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
Alfa Chemistry+1-5166625404 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
上海鼓臣生物技术有限公司021-34675735 19147740836 · [email protected]
宝鸡缔都医药化工有限公司029-029-81148929 17792602132 · [email protected]
Related reactions
4 records
Compound notes
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