基本情報
- 標準SMILES
Oc1ccccc1Cc1ccccc1- InChIKey
CDMGNVWZXRKJNS-UHFFFAOYSA-N- 分子式
- C13H12O
- 平均分子量
- 184.23 g/mol
- 単同位体質量
- 184.088815
名称と識別子
- 優先名称
- 2-Benzylphenol
- IUPAC
- 2-benzylphenol
- 現地名
- 2-ベンジルフェノール
- 英語名
- 2-Hydroxydiphenylmethane
- 分子式
- C13H12O
- 分子量
- 184.23
名称と別名
名称をさらに表示
データベース識別子
- CAS
1322-51-6、28994-41-4- PubChem CID
- 24216
- DTXSID
DTXSID0067428- ChEMBL
CHEMBL122649- UNII
- SF555BL24O
- EC Number
- 215-339-1、249-361-8
- Nikkaji
- J94.943D
物性
構造計算による物性
- XLogP
- 3.6
- 極性表面積
- 20.2 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 1
- 回転可能結合数
- 2
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 161
実験および物理化学的性質
物理化学的性質
- 融点
- 49 · 49-51 °C (lit.) 49-51 °C
- 沸点
- 312 °C · 312 °C (lit.)
- 比重(密度)
- 1.012 · 1.0120 (rough estimate)
- 屈折率
- 20 · nD20 1.59945
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- Inert atmosphere,Room Temperature
- 溶解性
- 実質的に不溶
- 外見
- powder to crystal
- 酸解離定数(Pka)
- 10.39 · 10.39±0.30(Predicted)
- 色
- White to Brown
- 水溶解度
- 実質的に不溶
- Merck
- 14 · 14,1142
- BRN
- 2045725 · 2045725
- InChI
- 1S/C13H12O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9,14H,10H2
- InChIKey
- CDMGNVWZXRKJNS-UHFFFAOYSA-N
- SMILES
- Oc1ccccc1Cc2ccccc2
- CAS データベース
- 28994 · 28994-41-4(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · Phenol, 2-(phenylmethyl)-(28994-41-4)
- EPAの化学物質情報
- 2 · Phenol, 2-(phenylmethyl)- (28994-41-4)
化学的性質
化学的特性colorless to red-pink crystals
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 2.2% (1 of 46) of reports.
Warning
H315 (97.8%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (97.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (95.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 46 reports by companies.;There are 5 notifications provided by 45 of 46 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危険有害性情報
Regulatory Information
Status: Active Update: 19-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19809
Phenol, 2-(phenylmethyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and Categories
Skin Irrit. 2 (97.8%);Eye Irrit. 2 (97.8%);STOT SE 3 (95.7%)
Not Classified
法規制情報
Regulatory Information
Status: Active Update: 19-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19809
Phenol, 2-(phenylmethyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
安全データ
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29071990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
応用分野
使用2-Benzylphenol was used as starting reagent in the synthesis of 2-benzylacetate. It was also used in the the synthesis of 6- and 8-benzyl derivatives of 2-(dialkylamino)chromones.
調製方法
純化方法Distil 2-benzylphenol in a vacuum and recrystallise it from EtOH. It has a stable form with m ~52o and an unstable form with m 21o. [Beilstein 6 H 675, 6 IV 4628.]
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