Grundinformationen
- Standard-SMILES
Cc1ccc(-c2ccccc2)cc1- InChIKey
ZZLCFHIKESPLTH-UHFFFAOYSA-N- Summenformel
- C13H12
- Durchschnittliche Molmasse
- 168,23 g/mol
- Monoisotopische Masse
- 168,09390038
Überblick
4-Methylbiphenyl is a member of biphenyls.
Namen und Bezeichner
- Bevorzugter Name
- 4-Methylbiphenyl
- IUPAC
- 1-methyl-4-phenylbenzene
- Lokaler Name
- 4-Phenyltoluol
- Englischer Name
- 4-Phenyltoluene
- Summenformel
- C13H12
- Molmasse
- 168.23
Namen und Synonyme
4-Methylbiphenyl4-Phenyltoluene644-08-61-Methyl-4-phenylbenzenep-Methylbiphenyl1,1'-Biphenyl, 4-methyl-4-Methyldiphenylp-Phenyltoluenep-MethyldiphenylBiphenyl, 4-methyl-(4-Methylphenyl)benzeneFEMA 3186
Weitere Namen anzeigen
4-Methyl-1,1'-biphenyl4-Phenyltoluene 98%P-TOLYLBENZENE4-Phenyltoluen4-methyl-bipheny
Phenyltoluene, p-Methylphenylbenzene, p-FEMA No. 3186NSC 407669DTXSID4047177EINECS 211-409-0BRN 1904468NSC-407669
Datenbank-Bezeichner
- CAS
644-08-6- PubChem CID
- 12566
- DTXSID
DTXSID4047177- ChEMBL
CHEMBL3187976- ChEBI
CHEBI:88448- UNII
- 13J700766D
- EC Number
- 211-409-0
- Nikkaji
- J2.382.522H、J36.116J
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,6
- Polarare Oberfläche (TPSA)
- 0 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 0
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 136
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Aromatic Hydrocarbons
PolymersPolycyclic aromatic hydrocarbon
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP
4.63
4.63
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Solubility
0.00405 mg/mL at 25 °C
Insoluble in water
Soluble (in ethanol)
Boiling Point267.00 to 268.00 °C. @ 760.00 mm Hg
Melting Point49 - 50 °C
Vapor Pressure0.00642 [mmHg]
Physical Description
White crystalline powder; [Alfa Aesar MSDS]
Solid
White solid
Collision Cross Section135.4 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID4047177]
Physikochemische Eigenschaften
- Schmelzpunkt
- 44 · 44-47 °C (lit.)
- Siedepunkt
- 267 · 267-268 °C (lit.)
- Dichte
- 1 · 1,015 g/cm3
- Brechungsindex
- 1.5761 · 1.5761 (estimate)
- FEMA
- 3186 · 3186 | 4-METHYLBIPHENYL
- Flammpunkt
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- Soluble in DMSO
- Aggregatzustand
- powder to crystal
- Farbe
- White to Orange to Green
- Geruch (Odor)
- 1 % · at 1.00 % in dipropylene glycol. floral spicy wintergreen anise waxy mint
- Geruchsart
- spicy
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- Insoluble in water. Soluble in alcohol and ether, very soluble in organic solvents.
- JECFA Number
- 1334 · 1334
- BRN
- 1904468 · 1904468
- Henry's Law Constant
- 1.6 · 1.6×10-2 mol/(m3Pa) at 25℃, Hilal et al. (2008)
- Major Application
- flavors and fragrances
- InChI
- 1S/C13H12/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-10H,1H3
- InChIKey
- ZZLCFHIKESPLTH-UHFFFAOYSA-N
- SMILES
- Cc1ccc(cc1)-c2ccccc2
- LogP
- 4.63 · 4.63
- CAS Datenbank
- 644 · 644-08-6(CAS DataBase Reference)
- NIST chemische Informationen
- 1 · 1,1'-Biphenyl, 4-methyl-(644-08-6)
- EPA chemische Informationen
- 1 · 1,1'-Biphenyl, 4-methyl- (644-08-6)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
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 37 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: 1,1'-Biphenyl, 4-methyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
1,1'-Biphenyl, 4-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] May cause irritation; [Alfa Aesar MSDS] See Biphenyl, a neurotoxin and primary hepatotoxin.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 29029090
- RTECS-Nr.
- DV5460000
- safety_code
- 24/25-22
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsMembrane
Verwendung und Herstellung
UsesUsed as flavoring agent or adjuvant; [FDA]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information1,1'-Biphenyl, 4-methyl-: ACTIVE
Anwendungen
BeschreibungPrepared by catalytic reduction of p-phenyl benzyl alcohol obtained from p-phenyl benzoic acid.
Verwenden4-Phenyltoluene is used as a flavoring ingredient in the food industry. It also functions as a reagent used in organic and pharmaceutical synthesis.
Darstellung
synthetischeBy catalytic reduction of p-phenyl benzyl alcohol obtained from p-phenyl benzoic acid.
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