Basic information
- CAS
2227-58-9- Standard SMILES
Cc1ccc(C#CC(=O)O)cc1- InChIKey
DVXIRBTZXZKOPP-UHFFFAOYSA-N- Molecular formula
- C10H8O2
- Average molar mass
- 160.17 g/mol
- Monoisotopic mass
- 160.05242949
Names & identifiers
- Preferred name
- 3-(4-Methylphenyl)prop-2-ynoic acid
- IUPAC
- 3-(4-methylphenyl)prop-2-ynoic acid
Names & synonyms
3-(4-methylphenyl)prop-2-ynoic acidRefChem:493329862-244-12227-58-93-(p-tolyl)propiolic acidp-Tolyl-propynoic acidMFCD119344393-(4-Methylphenyl)-2-propynoic acid(4-Methylphenyl)propiolic acidNSC893313-(p-tolyl)propiolicacid3-(p-Tolyl)-propiolic acid
Show more names
SCHEMBL6703353-(p-tolyl)prop-2-ynoic acidDTXSID002934103-(4-methylphenyl)propynoic acidDVXIRBTZXZKOPP-UHFFFAOYSA-NCAA22758NSC 89331NSC-89331
Database identifiers
- CAS
2227-58-9- PubChem CID
- 259404
- DTXSID
DTXSID00293410- EC Number
- 862-244-1
- Nikkaji
- J1.237.315E
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 223
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, 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.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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