CAS 917471-30-8 5-(1-Propynyl)pyridine-3-boronic Acid (contains varying amounts of Anhydride) (HCID 57416482)

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Basic information

CAS: 917471-30-8
Standard SMILES: CC#Cc1cncc(B(O)O)c1
InChIKey: QICKHKWSOJEAII-UHFFFAOYSA-N
Molecular formula: C8H8BNO2
Average molar mass: 160.97 g/mol

Names & identifiers

Preferred name: 5-(1-Propynyl)pyridine-3-boronic Acid (contains varying amounts of Anhydride)
IUPAC: (5-prop-1-ynyl-3-pyridinyl)boronic acid
English name: 5-(prop-1-ynyl)pyridin-3-ylboronic acid
Molecular formula: C8H8BNO2
Molecular weight: 160.97

Names & synonyms

917471-30-85-(1-Propynyl)pyridine-3-boronic Acid (contains varying amounts of Anhydride)RefChem:529050690-980-1(5-(Prop-1-yn-1-yl)pyridin-3-yl)boronic acid5-(PROP-1-YNYL)PYRIDIN-3-YLBORONIC ACIDMFCD18258851C8H8BNO2(5-Prop-1-ynylpyridin-3-yl)boronic acidBoronic acid, B-[5-(1-propyn-1-yl)-3-pyridinyl]-[5-(prop-1-yn-1-yl)pyridin-3-yl]boronic acidDS-4223

Show more names

3-propnynylpyridine-5-boronicacid5-Propynyl-3-pyridine boronic acid5-Propyynyl-3-pyridine boronic acid5-(Propyn-1-yl)pyridine-3-yl boronic acidB-[5-(1-propyn-1-yl)-3-pyridinyl]boronic acidB-[5-(1-Propyn-1-yl)pyridin-3-yl]boronic acid

5-(1-Propynyl)pyridine-3-boronic AcidSY102950(5-(Prop-1-yn-1-yl)pyridin-3-yl)boronicacid5-(Prop-1-ynyl)pyridine-3-ylboronic acidFT-0687846SCHEMBL931865orb1908322SCHEMBL29955816

Database identifiers

CAS

Properties

Computed structural properties

Topological polar surface area: 53.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 206

Physicochemical properties

Boiling point: 384.8 · 384.8±52.0 °C(Predicted)
Density: 1.21 · 1.21
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: powder to crystal
pka: 3.43 · 3.43±0.10(Predicted)
color: White to Almost white
InChI: InChI=1S/C8H8BNO2/c1-2-3-7-4-8(9(11)12)6-10-5-7/h4-6,11-12H,1H3
InChIKey: QICKHKWSOJEAII-UHFFFAOYSA-N
SMILES: B(C1=CC(C#CC)=CN=C1)(O)O
CAS DataBase Reference: 917471 · 917471-30-8
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 228 · H228
Precautionary statements: 210 · P210-P240-P241-P280-P370+P378
HS Code: 2933.39 · 2933.39.9200

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H228 (75%): Flammable solid [Danger Flammable solids]

P210, P240, P241, P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, and P370+P378 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.