4-メチルビフェニル
4-Methylbiphenyl
基本情報
- CAS
644-08-6- 標準SMILES
Cc1ccc(-c2ccccc2)cc1- InChIKey
ZZLCFHIKESPLTH-UHFFFAOYSA-N- 分子式
- C13H12
- 平均分子量
- 168.23 g/mol
- 単同位体質量
- 168.09390038
概要
4-Methylbiphenyl is a member of biphenyls.
名称と識別子
- 優先名称
- 4-Methylbiphenyl
- IUPAC
- 1-methyl-4-phenylbenzene
- 現地名
- 4-メチルビフェニル
- 英語名
- 4-Phenyltoluene
- 分子式
- C13H12
- 分子量
- 168.23
名称と別名
4-Methylbiphenyl4-Phenyltoluene644-08-61-Methyl-4-phenylbenzenep-Methylbiphenyl1,1'-Biphenyl, 4-methyl-4-Methyldiphenylp-Phenyltoluenep-MethyldiphenylBiphenyl, 4-methyl-(4-Methylphenyl)benzeneFEMA 3186
名称をさらに表示
4-メチルビフェニル4-メチル-1,1'-ビフェニル4'-メチル-1,1'-ビフェニル4-フェニルトルエン4'-メチルビフェニルp-トリルベンゼンp-フェニルトルエンp-トルイルベンゼンメチルビフェニル4-メチルビフェニル, IN ISOOCTANE (1000ΜG/ML)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
データベース識別子
- 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
物性
構造計算による物性
- XLogP
- 4.6
- 極性表面積
- 0 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 0
- 回転可能結合数
- 1
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 136
実験および物理化学的性質
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]
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
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.
危険有害性情報
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%)
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- DV5460000
- hs_code
- 29029090
- 化審法
- (4)-15
- safety_code
- 24/25-22
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
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
応用分野
説明Prepared by catalytic reduction of p-phenyl benzyl alcohol obtained from p-phenyl benzoic acid.
使用4-Phenyltoluene is used as a flavoring ingredient in the food industry. It also functions as a reagent used in organic and pharmaceutical synthesis.
調製方法
製造方法By catalytic reduction of p-phenyl benzyl alcohol obtained from p-phenyl benzoic acid.
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