디메틸(2-옥소-4-페닐부틸)포스포네이트

Dimethyl(2-oxo-4-phenylbutyl)phosphonate

HCID 2733973CAS 41162-19-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COP(=O)(CC(=O)CCc1ccccc1)OC
InChIKey: ONYIBVIIOCEBIV-UHFFFAOYSA-N
분자식: C12H17O4P
평균 분자량: 256.23 g/mol
단동위원소 질량: 256.08644565

이름 및 식별자

우선 이름: Dimethyl(2-oxo-4-phenylbutyl)phosphonate
IUPAC: 1-dimethoxyphosphoryl-4-phenylbutan-2-one
현지명: 디메틸(2-옥소-4-페닐부틸)포스포네이트
영어명: Dimethyl (2-oxo-4-phenylbutyl)phosphonate
분자식: C12H17O4P
분자량: 256.23

이름 및 동의어

Dimethyl(2-oxo-4-phenylbutyl)phosphonateRefChem:588389682-093-3Dimethyl (2-oxo-4-phenylbutyl)phosphonate41162-19-0Dimethyl 2-Oxo-4-phenylbutylphosphonate1-dimethoxyphosphoryl-4-phenylbutan-2-oneMFCD02093040Bimatoprost Impurity MPhosphonic acid, (2-oxo-4-phenylbutyl)-, dimethyl esterPhosphonic acid, P-(2-oxo-4-phenylbutyl)-, dimethyl ester1-dimethoxyphosphoryl-4-phenyl-butan-2-one

이름 더 보기

디메틸(2-옥소-4-페닐부틸)포스포네이트Bemeprost impurity 12Bimatoprost Impurity 12Bimatoprost intermediatasLatanoprost intermediatesDiMethyl (2-Oxo-4-phenybutyl)phospateDimethyl (2-oxo-4-Phenyl butyl)PhosphateDIMETHYL-[4-PHENYL-2-OXOBUTYL]PHOSPHONATE

SCHEMBL187684PhCH2CH2COCH2PO(OMe)2(2-oxo-4-phenyl-butyl)-phosphonic acid dimethyl esterY26PAB8A42Dimethyl (2-oxo-4-phenylbutyl)DTXSID50370063(2-oxo-4-phenylbutyl)phosphonateSBB055068

데이터베이스 식별자

CAS: 41162-19-0
PubChem CID: 2733973
DTXSID: DTXSID50370063
UNII: Y26PAB8A42
EC Number: 682-093-3
Nikkaji: J2.755.107F

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 52.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 7
무거운 원자 수: 17
형식 전하: 0
복잡도: 276

물리화학적 성질

끓는 점: 120 · 120-122 °C (0.5 mmHg)
밀도: 1.152 · 1.152±0.06 g/cm3(Predicted)
인화점: 110 °C · >110°C
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
용해도: 클로로포름(소량으로 용해), 메탄올(약간 용해됨)
물리적 상태: 기름
색상: 연한 노란색에서 밝은 노란색까지
안정성: 흡습성
InChI: InChI=1S/C12H17O4P/c1-15-17(14,16-2)10-12(13)9-8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKey: ONYIBVIIOCEBIV-UHFFFAOYSA-N
SMILES: P(CC(=O)CCC1=CC=CC=C1)(=O)(OC)OC

화학적 성질

clear yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 3.3% (1 of 30) of reports.

Danger

H302+H332 (93.3%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P321, P330, P332+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 30 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (96.7%)

안전 데이터

HS 번호: 2931499090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25

화학 및 산업

응용 분야

용도Dimethyl (2-Oxo-4-phenylbutyl)phosphonate (Bimatoprost Impurity 12) is an impurity of Bimatoprost (B386800), an antiglaucoma agent. Bimatoprost is also a synthetic prostamide; structurally related to prostaglandin F2α.