基本情報
- CAS
2528-16-7- 標準SMILES
O=C(O)c1ccccc1C(=O)OCc1ccccc1- InChIKey
XIKIUQUXDNHBFR-UHFFFAOYSA-N- 分子式
- C15H12O4
- 平均分子量
- 256.25 g/mol
- 単同位体質量
- 256.07355886
概要
Monobenzyl phthalate is a phthalic acid monoester resulting from the formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of benzyl alcohol. It is a major metabolite of the plasticiser butyl benzyl phthalate (BBP). It has a role as a xenobiotic metabolite and a xenoestrogen. It is functionally related to a benzyl alcohol.
名称と識別子
- 優先名称
- Monobenzyl phthalate
- IUPAC
- 2-phenylmethoxycarbonylbenzoic acid
- 現地名
- フタル酸 モノベンジル
- 英語名
- PHTHALIC ACID MONOBENZYL ESTER
- 分子式
- C15H12O4
- 分子量
- 256.25
名称と別名
Monobenzyl phthalate2528-16-7Phthalic Acid Monobenzyl EsterMono-benzyl phthalateBenzyl hydrogen phthalateMono-n-benzyl phthalate2-phenylmethoxycarbonylbenzoic acidPhthalic acid, benzyl esterDTXSID90439381,2-Benzenedicarboxylic acid, mono(phenylmethyl) esterMono(phenylmethyl) 1,2-benzenedicarboxylate27NM8BNV1K
名称をさらに表示
フタル酸 モノベンジルフタル酸1-水素2-ベンジルフタル酸1-ベンジルモノベンジルフタラートフタル酸水素1-ベンジルフタル酸モノベンジルフタル酸水素ベンジルフタル酸モノベンジル標準品フタル酸モノベンジル (MBZP)MBZPフタル酸モノベンジルエステルフタル酸モノベンジル (mBzP)mBzP, 100 µg/mL in AcCN2-[(ベンジルオキシ)カルボニル]安息香酸MBZPnsc402008mono-benzylPhthalic acid 1-benzylmono-n-benzylphthalateMonobenzylPhthalate>Benzylhydrogenphthalatphthalicacid,benzylester
NSC-402008DTXCID7023938CHEBI:1326121,2-Benzenedicarboxylic acid, 1-(phenylmethyl) esterRefChem:819267219-771-12-((Benzyloxy)carbonyl)benzoic acid2-[(Benzyloxy)carbonyl]benzoic acid
物性
構造計算による物性
- XLogP
- 3.3
- 極性表面積
- 63.6 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 4
- 回転可能結合数
- 5
- 重原子数
- 19
- 形式電荷
- 0
- 複雑度
- 320
実験および物理化学的性質
Chemical ClassesPhthalate
Collision Cross Section157.4 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID9043938]
物理化学的性質
- 融点
- 106 °C · 106 °C
- 沸点
- 359.49 °C · 359.49°C (rough estimate)
- 比重(密度)
- 1.239 · 1.2390 (rough estimate)
- 屈折率
- 1.4872 · 1.4872 (estimate)
- 貯蔵温度
- Refrigerator
- 溶解性
- DMSO（微量）、メタノール（微量）
- 外見
- Solid
- 酸解離定数(Pka)
- 3.37 · 3.37±0.36(Predicted)
- 色
- ホワイトからオフホワイト
- BRN
- 1884373 · 1884373
- CAS データベース
- 2528 · 2528-16-7(CAS DataBase Reference)
- EPAの化学物質情報
- Monobenzyl phthalate (2528-16-7)
化学的性質
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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 2 notifications to the ECHA C&L Inventory.
Danger
H360Df: May damage the unborn child; Suspected of damaging fertility [Danger Reproductive toxicity]
危険有害性情報
Regulatory Information
Chemical: 1,2-Benzenedicarboxylic acid, mono(phenylmethyl) ester
Hazard Traits - Developmental Toxicity; Endocrine Toxicity; Immunotoxicity; Reproductive Toxicity; Respiratory Toxicity
Other Safety InformationIMAP assessments - Monoesters of C4-6 side-chain transitional phthalates: Human health tier II assessment
Hazard Classes and Categories
Eye Irrit. 2 (100%)
Reproductive toxicity - category 1B
毒性情報
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- CZ4325000
- hs_code
- 29173410
- risk_code
- 36
- hazard_code
- Xi
化学と産業
用途と製造
UsesThis is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.
General Manufacturing Information1,2-Benzenedicarboxylic acid, 1-(phenylmethyl) ester: INACTIVE
応用分野
用途有機合成原料。
使用Phthalate metabolite, which has been shown to influence preterm deliveries.
一般的な説明mono-Benzyl phthalate (MBzP) is a hydroxylated phthalate metabolite, identified as a major intermediate in the titanium dioxide (TiO2)/UV degradation of n-butyl benzyl phthalate (BBP). It is an endocrine disrupting compound and a priority pollutant found in diverse environmental samples. It finds applications as an industrial solvent and additive in a variety of products including adhesives, vinyl flooring products, car-care products, personal care products, etc. MBzP serves as an indicator or marker to determine the exposure to benzylbutyl phthalate (BBP).
上流・下流製品情報
上流原料
サプライヤー89 社
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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