CAS 154477-54-0 Methyl 4-(4-chloro-1-oxobutyl)-alpha,alpha-dimethylbenzeneacetate (HCID 10062338)

기본 정보

CAS: 154477-54-0
표준 SMILES: COC(=O)C(C)(C)c1ccc(C(=O)CCCCl)cc1
InChIKey: ULWORPZJUIFPIC-UHFFFAOYSA-N
분자식: C15H19ClO3
평균 분자량: 282.76 g/mol
단동위원소 질량: 282.1022722

이름 및 식별자

우선 이름: Methyl 4-(4-chloro-1-oxobutyl)-alpha,alpha-dimethylbenzeneacetate
IUPAC: methyl 2-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoate
현지명: 메틸2-(4-(4-클로로부타노일)페닐)-2-메틸프로파노에이트
영어명: Methyl 2-(4-(4-chlorobutanoyl)phenyl)-2-methylpropanoate
분자식: C15H19ClO3
분자량: 282.76

이름 및 동의어

154477-54-0Methyl 4-(4-chloro-1-oxobutyl)-alpha,alpha-dimethylbenzeneacetateRefChem:1089440Methyl 2-(4-(4-chlorobutanoyl)phenyl)-2-methylpropanoatemethyl 2-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoateMFCD09031254Methyl 4-(4-chloro-1-oxobutyl)-alfa,alfa-dimethylbenzene acetateFexofenadine Impurity 134-(4-Chloro-1-oxobutyl)-alpha,alpha-dimethylbenzeneacetic Acid Methyl Estermethyl 4-(4-chloro-1-oxobutyl)-alpha,alpha-dimethylphenylacetate2-[4-(4-Chloro-butyryl)-phenyl]-2-methyl-propionic acid methyl ester4-(4-Chloro-1-oxobutyl)-a,a-dimethylbenzeneacetic Acid Methyl Ester

이름 더 보기

메틸2-(4-(4-클로로부타노일)페닐)-2-메틸프로파노에이트Fex 9Chloro CompoundFexofenadine Impurity 11Fexofenadine EP Impurity HMethyl-4-(4-chloro-1-oxobutyl)-alphaMETHYL2-(4-(4-CHLOROBUTANOYL)-2- METHYLPROPANOTEMethyl4-(4-chlorobutanoyl)-α,α-dimethylphenylacetate2-[4-(4-chloro-1-butyryl) phenyl] -2-methyl propionate

ULWORPZJUIFPIC-UHFFFAOYSA-NMethyl 2-[4-(4-chlorobutanoyl)phenyl]-2-methyl-propanoateBB452BB5J7SCHEMBL1502354DTXSID20435032Methyl 2-[4-(4-Chlorobutyryl)phenyl]-2-methylpropanoate2-[4-(4-Chlorobutyryl)phenyl]-2-methylpropionic acid methyl esterAKOS015890024

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 43.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 7
무거운 원자 수: 19
형식 전하: 0
복잡도: 317

물리화학적 성질

끓는 점: 396.5 · 396.5±32.0 °C(Predicted)
밀도: 1.121 · 1.121
저장 조건: Refrigerator, under inert atmosphere
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 기름
색상: 무색
주요 응용: 소분자 약용
InChI: InChI=1S/C15H19ClO3/c1-15(2,14(18)19-3)12-8-6-11(7-9-12)13(17)5-4-10-16/h6-9H,4-5,10H2,1-3H3
InChIKey: ULWORPZJUIFPIC-UHFFFAOYSA-N
SMILES: C(C)(C)(C1=CC=C(C=C1)C(CCCCl)=O)C(OC)=O