5-Phenyl-1-pentyne

HCID 74573

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Basic information

CAS: 1823-14-9
Standard SMILES: C#CCCCc1ccccc1
InChIKey: KOSORCNALVBYBP-UHFFFAOYSA-N
Molecular formula: C11H12
Average molar mass: 144.21 g/mol
Monoisotopic mass: 144.09390038

Overview

inhibits cytochrome P450 2E1 & 2B1

Names & identifiers

Preferred name: 5-Phenyl-1-pentyne
IUPAC: pent-4-ynylbenzene
English name: 5-PHENYL-1-PENTYNE
Molecular formula: C11H12
Molecular weight: 144.21

Names & synonyms

5-Phenyl-1-pentyne1823-14-9Pent-4-ynylbenzeneB4QV76Z86QNSC-102794DTXSID50171279RefChem:103382DTXCID4093770217-352-8(Pent-4-yn-1-yl)benzenepent-4-yn-1-ylbenzeneBenzene, 4-pentynyl-

Show more names

5-Phenylpent-1-yne5-Phenyl-1-pentyne 98+%Benzene, 4-pentyn-1-yl-(Pent-4-yn-1-yl)benzene 98+%

MFCD000398135-phenylpentyne4-Pentynylbenzenepent-4-ynyl-benzene1-(Pent-4-yn-1-yl)benzene5-Phenypent-1-yneCCRIS 7101EINECS 217-352-8

Database identifiers

CAS: 1823-14-9
PubChem CID: 74573
DTXSID: DTXSID50171279
ChEMBL: CHEMBL1743362
UNII: B4QV76Z86Q
EC Number: 217-352-8
Nikkaji: J199.641J

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 3
Heavy atoms: 11
Formal charge: 0
Complexity: 131

Physicochemical properties

Melting point: 103 · 103-106 °C(Solv: chloroform (67-66-3); hexane (110-54-3))
Boiling point: 94 °C · 94°C 50mm
Density: 0 · 0,95 g/cm3
RTECS: 6820000 · DA6820000
refractive index: 1.5165 · 1.5165
Flash point: 85 °C · 85°C
storage temp.: 2 · 2-8°C, stored under nitrogen
form: liquid
color: Colourless
BRN: 2074729 · 2074729
InChI: 1S/C11H12/c1-2-3-5-8-11-9-6-4-7-10-11/h1,4,6-7,9-10H,3,5,8H2
InChIKey: KOSORCNALVBYBP-UHFFFAOYSA-N
SMILES: C#CCCCc1ccccc1
CAS DataBase Reference: 1823 · 1823-14-9(CAS DataBase Reference)
FDA UNII: 4 QV76Z86Q · B4QV76Z86Q
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07,GHS08,GHS09
Signal word: Danger
Hazard statements: 227 · H227
Precautionary statements: 210 e-P280a-P370+P378a-P403+P235-P501a · P210e-P280a-P370+P378a-P403+P235-P501a
Hazard Codes: Xi,N
Risk Statements: 36 · 36/37/38-50/53-36
Safety Statements: 26 · 26-36/37/39-61-60
WGK Germany: 3 · WGK 3
HS Code: 2902900000 · 2902900000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 1 Aquatic · Aquatic Acute 1Aquatic Chronic 1Eye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H319 (90.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P273, P280, P305+P351+P338, P337+P317, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.