2-ベンゾイル安息香酸

2-Benzoylbenzoic Acid

HCID 6813CAS 27458-06-6
部分構造検索類似構造を探す

基本情報

標準SMILES
O=C(O)c1ccccc1C(=O)c1ccccc1
InChIKey
FGTYTUFKXYPTML-UHFFFAOYSA-N
分子式
C14H10O3
平均分子量
226.23 g/mol
単同位体質量
226.06299418

概要

structure in first source

名称と識別子

優先名称
2-Benzoylbenzoic Acid
IUPAC
2-benzoylbenzoic acid
現地名
2-ベンゾイル安息香酸
英語名
2-Benzoylbenzoic acid
分子式
C14H10O3
分子量
226.23

名称と別名

2-BENZOYLBENZOIC ACID85-52-9o-Benzoylbenzoic acidBenzoic acid, 2-benzoyl-Benzophenone-2-carboxylic acid2-CarboxybenzophenoneBenzoic acid, o-benzoyl-Benzophenone-2-carbonic acido-Carboxybenzophenone2-Benzoquinonecarboxylic acidOrtho-benzoylbenzoic acidSKP 10A
名称をさらに表示
2-ベンゾイル安息香酸o-ベンゾイル安息香酸ベンゾフェノンカルボン酸oベンゾイル安息香酸Ο-ベンゾイル安息香酸ベンゾフェノン-2-カルボン酸O‐ベンゾイル安息香酸OBBAskp10aAKOS BBS-00000803RARECHEM AL BO 1426o-benzoyl-benzoicaci2-benzoyl-benzoicaciOTAVA-BB BB7020401721
1N20Y812XWNSC-6646DTXSID6058924RefChem:465600DTXCID2048450201-612-22-BenzoYl-Benzoic AcidBENZOYLBENZOIC ACID

データベース識別子

CAS
27458-06-6、85-52-9
PubChem CID
6813
DTXSID
DTXSID6058924
ChEMBL
CHEMBL196812
UNII
1N20Y812XW
EC Number
201-612-2
Nikkaji
J305.244C、J305.245A、J4.920D

物性

構造計算による物性

XLogP
2.3
極性表面積
54.4 Ų
水素結合供与体数
1
水素結合受容体数
3
回転可能結合数
3
重原子数
17

実験および物理化学的性質

Chemical ClassesOther Classes -> Benzophenones
SpringerMaterials PropertiesCrystal structure
Color/FormTRICLINIC NEEDLES (WATER + 1)
Solubility · 2 件

VERY SOL IN ALCOHOL & ETHER; SOL IN HOT BENZENE

SOL IN HOT WATER

Melting Point · 2 件

127-129 °C

MP: 93.4 °C (+ WATER)

Physical DescriptionSolid; [HSDB] White or cream colored crystalline powder; [MSDSonline]

物理化学的性質

融点
126 · 126-129 °C (lit.)
沸点
257 · 257-265 °C (lit.)
比重(密度)
1.2022 · 1.2022 (rough estimate)
屈折率
1.5767 · 1.5767 (estimate)
闪点
257 °C · 257°C
貯蔵温度
Sealed in dry,Room Temperature

化学的性質

化学的特性ALMOST WHITE TO SLIGHTLY BEIGE CRYSTALLINE POWDER

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 51.7% (62 of 120) of all reports.

Warning

H315 (47.5%): 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 120 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: Benzoic acid, 2-benzoyl-

Status: Active Update: 31-05-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/28396

Benzoic acid, 2-benzoyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryAn irritant; [MSDSonline]
Hazard Classes and CategoriesSkin Irrit. 2 (47.5%)

毒性情報

Non-Human Toxicity ExcerptsMAX DAILY DOSE TOLERATED IP IN MICE WAS 31 MG/KG. /FROM TABLE/

安全データ

wgk
2
tsca
TSCA listed
rtecs
DG3600000
毒性
LD50 orl-rat: 4600 mg/kg GTPZAB 15(11),52,71
hs_code
29183000
risk_code
36/37/38

化学と産業

用途と製造

General Manufacturing InformationBenzoic acid, 2-benzoyl-: ACTIVE

応用分野

用途紫外線吸収剤、有機合成原料。

調製方法 · 1 件

純化方法Recrystallise the acid from *C6H6 or cyclohexane, but it is best recrystallised by dissolving in a small volume of hot toluene and then adding just enough pet ether to cause turbidity, and cool. Dry it in a low vacuum at 80o. It can be sublimed at 230-240o/0.3mm [Bray et al. J Chem Soc 265 1957]. The S-benzylisothiuronium salt has m 177-178o (from EtOH). [Lewenz & Serijan J Am Chem Soc 75 4087 1953, Beilstein 10 H 747, 10 IV 2977.]

上流・下流製品情報

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国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]

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