CAS 127-66-2 3-Hydroxy-3-phenyl-1-butyne (HCID 92098)

Names & identifiers

Preferred name: 3-Hydroxy-3-phenyl-1-butyne
IUPAC: 2-phenylbut-3-yn-2-ol
English name: 2-Phenyl-3-butyn-2-ol
Molecular formula: C10H10O
Molecular weight: 146.19

Names & synonyms

2-Phenyl-3-butyn-2-ol2-Phenylbut-3-yn-2-ol127-66-23-Hydroxy-3-phenyl-1-butyneMethylphenylethynylcarbinolBenzenemethanol, alpha-ethynyl-alpha-methyl-3-Butyn-2-ol, 2-phenyl-3-Phenyl-butin-1-ol-(3)3-phenyl-1-butyn-3-olNSC 43292-Phenyl-2-hydroxy-3-butynealpha-Ethynyl-alpha-methylbenzenemethanol

Show more names

PhenylbutynolUNII:4TR9Q57OTGTIMTEC-BB SBB0089712-phenyl-3-butyn-2-oDL-2-PHENYL-3-BUTYN-2-OL(±)-2-Phenyl-3-butyn-2-ol

NSC-4329EINECS 204-855-24TR9Q57OTG3-Phenyl-butin-1-ol-(3) [German]2-hydroxy-2-phenyl-3-butynealpha-Ethynyl-alpha-methylbenzyl alcoholBenzenemethanol, .alpha.-ethynyl-.alpha.-methyl-BRN 1100096

Database identifiers

CAS: 127-66-2
PubChem CID: 92098
DTXSID: DTXSID7021990
UNII: 4TR9Q57OTG
EC Number: 204-855-2
Nikkaji: J65.789A

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 171

Experimental & physicochemical properties

PolymersOther Classes -> Alcohols and Polyols, Other

Physical DescriptionCream crystalline solid; [Alfa Aesar MSDS]

Physicochemical properties

Melting point: 47 · 47-49 °C (lit.)
Boiling point: 102 · 102-103 °C/12 mmHg (lit.)
Density: 1 · 1,031 g/cm3
refractive index: 1.562 · 1.5620 (estimate)
Flash point: 205 °F · 205 °F
storage temp.: 2 · Sealed in dry,2-8°C
form: Crystals
pka: 12.46 · 12.46±0.29(Predicted)
color: White semi-transparent
BRN: 1100096 · 1100096
InChI: InChI=1S/C10H10O/c1-3-10(2,11)9-7-5-4-6-8-9/h1,4-8,11H,2H3
InChIKey: KSLSOBUAIFEGLT-UHFFFAOYSA-N
SMILES: C1(C=CC=CC=1)C(O)(C)C#C
CAS DataBase Reference: 127 · 127-66-2(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 4 TR9Q57OTG · 4TR9Q57OTG
EPA Substance Registry System: 2 · 2-Phenyl-3-butyn-2-ol (127-66-2)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312a-P330-P501a
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn
Risk Statements: 22 · 22
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
RTECS: 840000 · ES0840000
TSCA: TSCA listed
HS Code: 29062990 · 29062990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 92 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Chemical: Benzenemethanol, .alpha.-ethynyl-.alpha.-methyl-

Benzenemethanol, .alpha.-ethynyl-.alpha.-methyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazards SummaryAn irritant; Toxic by ingestion; [Alfa Aesar MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
rtecs: ES0840000
hs_code: 29062990
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 22-24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H302
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P264-P270-P301+P312a-P330-P501a

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzenemethanol, .alpha.-ethynyl-.alpha.-methyl-: ACTIVE

Applications · 2 items

Uses2-Phenyl-3-butyn-2-ol was used in the preparation of :(3-methyl-5-isoxazolyl)(phenyl)-methanol1-(3-methyl-5-isoxazolyl)-1-phenyl-1-ethanolα-methylene cyclic carbonates via reaction with CO2 catalyzed by transition metal salts in ionic liquidcopper (II)-promoted cycloaddtion to azides leading to triazoles

Uses2-Phenyl-3-butyn-2-ol is used in an aqueous copper (II)-promoted cycloaddtion to azides leading to triazoles.