4-(3-Hydroxyprop-1-ynyl)benzoic acid
Basic information
- CAS
63197-50-2- Standard SMILES
O=C(O)c1ccc(C#CCO)cc1- InChIKey
LEPOYFHYEJNVIJ-UHFFFAOYSA-N- Molecular formula
- C10H8O3
- Average molar mass
- 176.17 g/mol
- Monoisotopic mass
- 176.04734411
Names & identifiers
- Preferred name
- 4-(3-Hydroxyprop-1-ynyl)benzoic acid
- IUPAC
- 4-(3-hydroxyprop-1-ynyl)benzoic acid
- English name
- 4-(3-Hydroxy-prop-1-ynyl)-benzoic acid
- Molecular formula
- C10H8O3
- Molecular weight
- 176.17
Names & synonyms
4-(3-hydroxyprop-1-ynyl)benzoic Acid63197-50-2DTXSID10409560RefChem:287655DTXCID80360412630-112-04-(3-hydroxyprop-1-yn-1-yl)benzoic acid4-(3-Hydroxy-prop-1-ynyl)-benzoic acidSCHEMBL7679694MFCD04039090AKOS0062295984-(3-hydroxyprop-1-yn-1-yl)benzoicacid
Show more names
RARECHEM AL BO 1889BENZOIC ACID, 4-(3-HYDROXY-1-PROPYNYL)-Benzoic acid, 4-(3-hydroxy-1-propyn-1-yl)-
DB-073283CS-0266309EN300-330030F2167-5507
Database identifiers
- CAS
63197-50-2- PubChem CID
- 5201737
- DTXSID
DTXSID10409560- EC Number
- 154-175-4、630-112-0
- Nikkaji
- J2.150.066F
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 237
Physicochemical properties
- Boiling point
- 369.2 · 369.2±27.0 °C(Predicted)
- Density
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- pka
- 4.03 · 4.03±0.10(Predicted)
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Warning
- Hazard statements
- 226 · H226
- Precautionary statements
- 501 · P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235
- Hazard Codes
- Xi
- Hazard Note
- Irritant
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Hazard information
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Skin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- hazard_code
- Xi
- hazard_note
- Irritant
- Hazard statements
- H226
- Precautionary statements
- P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235
Suppliers
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Related reactions
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Compound notes
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