1-(3-bromoprop-1-yn-1-yl)naphthalene

• ChemBase ID: 140829
• Molecular Formular: C13H9Br
• Molecular Mass: 245.11456
• Monoisotopic Mass: 243.98876229
• SMILES: c1ccc2c(c1)cccc2C#CCBr
• Canonical SMILES: BrCC#Cc1cccc2c1cccc2
• InChI: InChI=1S/C13H9Br/c14-10-4-8-12-7-3-6-11-5-1-2-9-13(11)12/h1-3,5-7,9H,10H2
• InChIKey: LHDMQJTYLOVTPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromoprop-1-yn-1-yl)naphthalene
• IUPAC Traditional name: 1-(3-bromoprop-1-yn-1-yl)naphthalene
• Synonyms: 1-(3-Bromo-1-propynyl)naphthalene; 1-(3-溴-1-丙炔基)萘

Database IDs

• CAS Number: 352035-98-4
• MDL Number: MFCD09265171
• PubChem SID: 162235067
• PubChem CID: 15099231

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.209304
• LogD (pH = 7.4): 4.209304
• Log P: 4.209304
• Molar Refractivity: 60.9905 cm^3
• Polarizability: 24.797848 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-47 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 37/38-41-50
• Safety Statements: 26-39-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335-H400
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H9Br

DETAILS

Sigma Aldrich - 682756

Application
Reagent for the protection of alcohols in the form of a 1-naphthylpropargyl ether that can be cleaved with DDQ.1
Packaging
1 g in glass bottle