Monomethyl phthalate (HCID 20392)

概要

Monomethyl phthalate is a phthalic acid monoester and a methyl ester.

名称と識別子

優先名称: Monomethyl phthalate
IUPAC: 2-methoxycarbonylbenzoic acid
現地名: 2-メトキシカルボニル安息香酸
英語名: METHYL HYDROGEN PHTHALATE
分子式: C9H8O4
分子量: 180.16

名称と別名

2-(Methoxycarbonyl)benzoic acid4376-18-5MONOMETHYL PHTHALATEMethyl hydrogen phthalate1,2-Benzenedicarboxylic acid, monomethyl estero-(Methoxycarbonyl)benzoic acidPhthalic acid, monomethyl esterMonomethyl 1,2-benzenedicarboxylateDTXSID90400012STT6D18JRNSC-8281DTXCID7020001

名称をさらに表示

フタル酸1-メチル2-(メトキシカルボニル)安息香酸フタル酸水素1-メチル1,2-ベンゼンジカルボン酸1-メチルフタル酸モノメチル2-メトキシカルボニル安息香酸フタル酸モノメチル標準品フタル酸水素メチルMONO-フタル酸メチルモノ-フタル酸メチルフタル酸メチル, 97%フタル酸モノメチル, 100 µg/mL in AcCND 3NSC 8281METHYLPHTHALATEd3(N-methyl-d3)Thymidine-αMethyl Iodide-12CTIMTEC-BB SBB007828

1,2-benzenedicarboxylic acid monomethyl esterRefChem:819333224-476-6mono-Methyl phthalate2-methoxycarbonylbenzoic acidPhthalic acid monomethyl esterMFCD00002466D 3 (ester)

データベース識別子

CAS: 4376-18-5
PubChem CID: 20392
DTXSID: DTXSID9040001
ChEMBL: CHEMBL243609
ChEBI: CHEBI:89749
UNII: 2STT6D18JR
EC Number: 224-476-6
Nikkaji: J25.891A

物性

構造計算による物性

XLogP: 1.1
極性表面積: 63.6 Å²
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: 3
重原子数: 13
形式電荷: 0
複雑度: 212

実験および物理化学的性質

LogP · 2 件

1.13

Melting Point82 - 84 °C

Physical DescriptionSolid

Collision Cross Section146.13 Å² [M+Na]+

物理化学的性質

融点: 82 · 82-84 °C (lit.)
沸点: 328.9 · 328.9±25.0 °C(Predicted)
比重(密度): 1.288 · 1.288±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: DMSO（微量）、メタノール（微量）
外見: 結晶性粉末
酸解離定数(Pka): 3.32 · 3.32±0.10(Predicted)
色: ホワイトからオフホワイト
水溶解度: 水に不溶。
BRN: 2048766 · 2048766
InChI: InChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11)
InChIKey: FNJSWIPFHMKRAT-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)=CC=CC=C1C(O)=O
CAS データベース: 4376 · 4376-18-5(CAS DataBase Reference)

化学的性質

化学的特性white to off-white crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Hazard Traits - Developmental Toxicity; Endocrine Toxicity; Immunotoxicity; Reproductive Toxicity; Respiratory Toxicity

1,2-Benzenedicarboxylic acid, monomethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

毒性情報

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

安全データ

wgk: 3
hs_code: 29173490
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

UsesMonomethyl phthalate is a metabolite, or breakdown product, of dimethyl phthalate, used in insect repellant, plastic, and as a rocket propellant.

応用分野 · 3 件

用途有機合成原料。

使用Methyl hydrogen phthalate is used as a phthalate ester metabolite, linked to precocious puberty.

一般的な説明mono-Methyl phthalate belongs to the class of phthalates, broadly employed as plasticizers in various domestic and industrial products, personal care products, pharmaceuticals, medical devices, and paints.