기본 정보
- CAS
2528-16-7- 표준 SMILES
O=C(O)c1ccccc1C(=O)OCc1ccccc1- InChIKey
XIKIUQUXDNHBFR-UHFFFAOYSA-N- 분자식
- C15H12O4
- 평균 분자량
- 256.25 g/mol
- 단동위원소 질량
- 256.07355886
개요
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.
이름 및 식별자
- 우선 이름
- Monobenzyl phthalate
- IUPAC
- 2-phenylmethoxycarbonylbenzoic acid
- 영어명
- PHTHALIC ACID MONOBENZYL ESTER
- 분자식
- C15H12O4
- 분자량
- 256.25
이름 및 동의어
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
이름 더 보기
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
데이터베이스 식별자
- CAS
2528-16-7- PubChem CID
- 31736
- DTXSID
DTXSID9043938
물성
구조 계산 물성
- XLogP
- 3.3
- 극성 표면적
- 63.6 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 19
- 형식 전하
- 0
- 복잡도
- 320
실험 및 물리화학적 성질
Chemical ClassesPhthalate
Collision Cross Section157.4 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID9043938]
물리화학적 성질
- 녹는점
- 106 °C · 106 °C
- 끓는 점
- 359.49 °C · 359.49°C (rough estimate)
- 밀도
- 1.239 · 1.2390 (rough estimate)
- 굴절률
- 1.4872 · 1.4872 (estimate)
- 저장 조건
- Refrigerator
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- Solid
- 산도 계수 (pKa)
- 3.37 · 3.37±0.36(Predicted)
- 색상
- 흰색에서 황백색까지
- BRN
- 1884373 · 1884373
- EPA
- Monobenzyl phthalate (2528-16-7)
화학적 성질
White Solid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
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]
유해성 정보
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
독성 정보
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- CZ4325000
- HS 번호
- 29173410
- risk_code
- 36
- hazard_code
- Xi
화학 및 산업
용도 및 제조
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
응용 분야
용도Phthalate metabolite, which has been shown to influence preterm deliveries.
일반 설명mono-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).
상·하류 제품 정보
상류 원료
공급사89 곳
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