6-Phenylhex-5-ynoic acid
Basic information
- CAS
540803-87-0- Standard SMILES
O=C(O)CCCC#Cc1ccccc1- InChIKey
FUHLKHRPVQPCIW-UHFFFAOYSA-N- Molecular formula
- C12H12O2
- Average molar mass
- 188.22 g/mol
- Monoisotopic mass
- 188.08372962
Names & identifiers
- Preferred name
- 6-Phenylhex-5-ynoic acid
- IUPAC
- 6-phenylhex-5-ynoic acid
- English name
- 5-Hexynoic acid, 6-phenyl-
- Molecular formula
- C12H12O2
- Molecular weight
- 188.22
Names & synonyms
6-phenylhex-5-ynoic acid540803-87-0RefChem:544281899-225-25-Hexynoic acid, 6-phenyl-6-phenylhex-5-ynoicacidSCHEMBL7054026QWA80387G53485EN300-7434781
Database identifiers
- CAS
540803-87-0- PubChem CID
- 13610450
- EC Number
- 899-225-2
- Nikkaji
- J2.347.960E
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 238
Physicochemical properties
- Boiling point
- 364.5 · 364.5±25.0 °C(Predicted)
- Density
- 1.12 · 1.12±0.1 g/cm3(Predicted)
- pka
- 4.61 · 4.61±0.10(Predicted)
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+P354+P338, P317, P319, P321, P332+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 CategoriesSkin Irrit. 2 (100%)
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Related reactions
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Compound notes
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