trans,trans-1,4-Diphenyl-1,3-butadiene

HCID 641683

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Basic information

CAS: 538-81-8
Standard SMILES: C(/C=C/c1ccccc1)=C\c1ccccc1
InChIKey: JFLKFZNIIQFQBS-FNCQTZNRSA-N
Molecular formula: C16H14
Average molar mass: 206.28 g/mol
Monoisotopic mass: 206.10955045

Overview

1,4-diphenylbutadiene is an alkadiene. It has a role as a fluorochrome.

Names & identifiers

Preferred name: trans,trans-1,4-Diphenyl-1,3-butadiene
IUPAC: [(1E,3E)-4-phenylbuta-1,3-dienyl]benzene
English name: TRANS,TRANS-1,4-DIPHENYL-1,3-BUTADIENE
Molecular formula: C16H14
Molecular weight: 206.28

Names & synonyms

trans,trans-1,4-Diphenyl-1,3-butadiene538-81-81,4-Diphenyl-1,3-butadiene, (1E,3E)-DTXSID3022459NSC-316R7P15V6543RefChem:1100205DTXCID102132629-554-7(1E,3E)-1,4-Diphenylbuta-1,3-diene[(1E,3E)-4-phenylbuta-1,3-dienyl]benzenetrans,trans-1,4-Diphenylbuta-1,3-diene

Show more names

DPB1,4-DIPHENYL-1,3-BUTADIENE(E,E)-1,4-Diphenyl-1,3-butadiene1,3-Butadiene, 1,4-diphenyl-, (E,E)-ll-trans-diphenylbutadiene(1E,3E)-1,4-Diphenylbuta-1,3-diene98%NSC 316(E,E)-(C6H5CH=CH)2

A,A-BistyrylMFCD00004791NSC 1227021,1'-(1E,3E)-buta-1,3-diene-1,4-diyldibenzene1,4-Diphenylbuta-1,3-diene(4-phenyl-1,3-butadienyl)benzene[(1E,3E)-4-phenylbuta-1,3-dien-1-yl]benzene(1E,3E)-1,4-Diphenyl-1,3-butadiene

Database identifiers

CAS: 538-81-8、886-65-7
PubChem CID: 641683
DTXSID: DTXSID3022459
ChEMBL: CHEMBL198810
ChEBI: CHEBI:51583
UNII: R7P15V6543
EC Number: 629-554-7
Nikkaji: J1.210.773K、J149.735I、J195.185H

Properties

Computed structural properties

XLogP: 5.5
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 198

Physicochemical properties

Melting point: 150 · 150-152 °C(lit.)
Boiling point: 350 °C · 350 °C(lit.)
Density: 1.151 g/cm3 · 1.151 g/cm3
refractive index: 1.5 · 1.5000 (estimate)
Flash point: 350 °C/720mm · 350°C/720mm
storage temp.: Sealed in dry,Room Temperature
form: Crystals or Crystalline Powder
color: White to slightly yellow
Water Solubility: Slightly soluble in water.
Merck: 14 · 14,3320
BRN: 1905937 · 1905937
Stability: Stable. Combustible. Incompatible with strong oxidizing agents.
InChI: InChI=1S/C16H14/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-14H/b13-7+,14-8+
InChIKey: JFLKFZNIIQFQBS-FNCQTZNRSA-N
SMILES: C(/C1=CC=CC=C1)=C\C=C\C1=CC=CC=C1
CAS DataBase Reference: 538 · 538-81-8(CAS DataBase Reference)
FDA UNII: 7 P15V6543 · R7P15V6543
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
F: 10 · 10-23
TSCA: Yes
HS Code: 29029000 · 29029000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

F: 10-23
PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: Yes
hs_code: 29029000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

UsesSynthetic Polymer MALDI Matrix Compounds

Applications

Usestrans,trans-1,4-Diphenyl-1,3-butadiene reacts with Rieke metal complexes of barium and strontium to prepare metal-diene reagents, which is used for the carbocyclization with dichloroalkanes.