CAS 16116-80-6 4-[(Trimethylsilyl)ethynyl]benzoic acid (HCID 13628190)

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Basic information

CAS: 16116-80-6
Standard SMILES: C[Si](C)(C)C#Cc1ccc(C(=O)O)cc1
InChIKey: GUFYYXWHDBOLBG-UHFFFAOYSA-N
Molecular formula: C12H14O2Si
Average molar mass: 218.32 g/mol
Monoisotopic mass: 218.07630622

Names & identifiers

Preferred name: 4-[(Trimethylsilyl)ethynyl]benzoic acid
IUPAC: 4-(2-trimethylsilylethynyl)benzoic acid
English name: 4-((Trimethylsilyl)ethynyl)benzoic acid
Molecular formula: C12H14O2Si
Molecular weight: 218.32

Names & synonyms

16116-80-64-[(Trimethylsilyl)ethynyl]benzoic acid4-((Trimethylsilyl)ethynyl)benzoic acidDTXSID20545387RefChem:286485DTXCID50496171812-760-84-[2-(trimethylsilyl)ethynyl]benzoic acid4-(2-trimethylsilylethynyl)benzoic acidMFCD06203324Benzoic acid, 4-[2-(trimethylsilyl)ethynyl]-4-((Trimethylsilyl)ethynyl)benzoicacid

Show more names

4-[(Trimethylsilyl)ethynyl]benzoic acid, CAS 16116-80-6

4-(Trimethylsilylethynyl)benzoic acidSCHEMBL6036758GUFYYXWHDBOLBG-UHFFFAOYSA-N4-trimethylsilylethynylbenzoic acidAC4595SBB0526214-(trimethylsilyl)ethynylbenzoic acid;AKOS015908807

Database identifiers

CAS: 16116-80-6
PubChem CID: 13628190
DTXSID: DTXSID20545387
EC Number: 812-760-8
Nikkaji: J2.632.336C

Properties

Computed structural properties

Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 295

Physicochemical properties

Melting point: 154 · 154-158°C
Boiling point: 299.3 · 299.3±32.0 °C(Predicted)
Density: 1.08 · 1.08±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
form: Pale cream/peach, shiny flakes
pka: 3.91 · 3.91±0.10(Predicted)
InChI: 1S/C12H14O2Si/c1-15(2,3)9-8-10-4-6-11(7-5-10)12(13)14/h4-7H,1-3H3,(H,13,14)
InChIKey: GUFYYXWHDBOLBG-UHFFFAOYSA-N
SMILES: C[Si](C)(C)C#Cc1ccc(cc1)C(O)=O
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 271 · P271-P261-P280
WGK Germany: 3 · 3
HS Code: 29319090 · 29319090

Safety & regulation

GHS classification

GHS Classification · 4 items

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)

Aggregated GHS information provided per 29 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.