Basic information
- Standard SMILES
C#CC(O)c1ccccc1- InChIKey
UIGLAZDLBZDVBL-UHFFFAOYSA-N- Molecular formula
- C9H8O
- Average molar mass
- 132.16 g/mol
- Monoisotopic mass
- 132.05751488
Names & identifiers
- Preferred name
- alpha-Ethynylbenzenemethanol
- IUPAC
- 1-phenylprop-2-yn-1-ol
- English name
- 1-PHENYL-2-PROPYN-1-OL
- Molecular formula
- C9H8O
- Molecular weight
- 132.16
Names & synonyms
4187-87-51-Phenylprop-2-yn-1-olalpha-EthynylbenzenemethanolDTXSID10871061RefChem:1076506DTXCID70818735224-064-61-Phenyl-2-propyn-1-ol1-Phenylpropargyl alcoholEthynylphenylcarbinol2-Propyn-1-ol, 1-phenyl-Benzenemethanol, alpha-ethynyl-
Show more names
PHENYLETHYNYLCARBINOL1-PHENYL-PROP-2-YN-1-OLPhenylpropynolPhenyl-2-propyTIMTEC-BB SBB008986à-ethynylbenzyl alcohol
Benzenemethanol, .alpha.-ethynyl-NSC 4326phenylpropargyl alcoholBenzyl alcohol, .alpha.-ethynyl-1-Phenyl-2-propyne-1-olMFCD00021860.alpha.-Ethynylbenzyl alcohol.alpha.-Phenylpropargyl alcohol
Database identifiers
- CAS
4187-87-5- PubChem CID
- 20155
- DTXSID
DTXSID10871061- ChEMBL
CHEMBL2323854- EC Number
- 224-064-6
- Nikkaji
- J108.721E
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 136
Physicochemical properties
- Melting point
- 22 · 22-23 °C(lit.)
- Boiling point
- 135 · 135-136 °C13 mm Hg(lit.)
- alpha
- 0 ° · 0°(neat)
- Density
- 1.087 g/mL · 1.087 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.549(lit.)
- Flash point
- 211 °F · 211 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- pka
- 12.4 · 12.40±0.20(Predicted)
- form
- Liquid
- color
- Clear yellow
- Specific Gravity
- 1.087 · 1.087
- BRN
- 742365 · 742365
- InChI
- 1S/C9H8O/c1-2-9(10)8-6-4-3-5-7-8/h1,3-7,9-10H
- InChIKey
- UIGLAZDLBZDVBL-UHFFFAOYSA-N
- SMILES
- OC(C#C)c1ccccc1
- CAS DataBase Reference
- 4187 · 4187-87-5(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22-36/37/38
- Safety Statements
- 26 · 26-36
- RIDADR
- 2810 · UN2810
- WGK Germany
- 3 · 3
- RTECS
- 5900000 · DO5900000
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29062990 · 29062990
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Toxicity
- 50 · mouse,LD50,intraperitoneal,240mg/kg (240mg/kg),Farmaco, Edizione Scientifica. Vol. 8, Pg. 406, 1953.
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (86.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 98 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (86.7%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- rtecs
- DO5900000
- ridadr
- UN2810
- hs_code
- 29062990
- Toxicity
- mouse,LD50,intraperitoneal,240mg/kg (240mg/kg),Farmaco, Edizione Scientifica. Vol. 8, Pg. 406, 1953.
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36
- hazard_class
- 6.1
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
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