Monomethyl phthalate (HCID 20392)

개요

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

이름 및 식별자

우선 이름: Monomethyl phthalate
IUPAC: 2-methoxycarbonylbenzoic acid
영어명: METHYL HYDROGEN PHTHALATE
분자식: C9H8O4
분자량: 180.16

이름 및 동의어

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

이름 더 보기

D 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)

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 63.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 212

실험 및 물리화학적 성질

LogP · 2건

1.13

Melting Point82 - 84 °C

Physical DescriptionSolid

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

물리화학적 성질

녹는점: 82 · 82-84 °C (lit.)
끓는 점: 328.9 · 328.9±25.0 °C(Predicted)
밀도: 1.288 · 1.288±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 결정성 분말
산도 계수 (pKa): 3.32 · 3.32±0.10(Predicted)
색상: 흰색에서 황백색까지
수용성: 물에 불용성.
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

화학적 성질

white to off-white crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Regulatory Information · 2건

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%)

독성 정보

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

안전 데이터

wgk: 3
HS 번호: 29173490
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
기존화학 물질: KE-24279
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

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

응용 분야

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

일반 설명mono-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.