1(3H)-Isobenzofuranone, 3-[2,4-bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-

HCID 103705CAS 52941-80-7

기본 정보

표준 SMILES: CCN(CC)c1ccc(C2(c3ccc(N(C)C)cc3N(C)C)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c(C)c1
InChIKey: LZWSYWIGDLCLBE-UHFFFAOYSA-N
분자식: C29H31Cl4N3O2
평균 분자량: 595.4 g/mol
단동위원소 질량: 593.11703795

이름 및 식별자

우선 이름: 1(3H)-Isobenzofuranone, 3-[2,4-bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-
IUPAC: 3-[2,4-bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one
영어명: 3-[2,4-bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-o-tolyl]phthalide
분자식: C29H31Cl4N3O2
분자량: 595.39

이름 및 동의어

52941-80-7EINECS 258-267-61(3H)-Isobenzofuranone, 3-[2,4-bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-DTXSID608860241(3H)-Isobenzofuranone, 3-(2,4-bis(dimethylamino)phenyl)-4,5,6,7-tetrachloro-3-(4-(diethylamino)-2-methylphenyl)-3-(2,4-Bis(dimethylamino)phenyl)-4,5,6,7-tetrachloro-3-(4-(diethylamino)-2-methylphenyl)-1(3H)-isobenzofuranone3-[2,4-Bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-1(3H)-isobenzofuranoneRefChem:408838DTXCID2010253743-(2,4-Bis(dimethylamino)phenyl)-4,5,6,7-tetrachloro-3-(4-(diethylamino)-o-tolyl)phthalideSCHEMBL11432010NS00058098

이름 더 보기

3-[2,4-bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-o-tolyl]phthalide3-[2,4-Bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]isobenzofuran-1(3H)-one

3-(2,4-bis(dimethylamino)phenyl)-3-(2-methyl-4-(diethylamino)phenyl)-4,5,6,7-tetrachlorophthalide3-[2,4-Bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1(3H)-one

데이터베이스 식별자

CAS: 52941-80-7
PubChem CID: 103705
DTXSID: DTXSID60886024
EC Number: 258-267-6
Nikkaji: J295.841D

물성

구조 계산 물성

XLogP: 8.5
극성 표면적: 36 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 7
무거운 원자 수: 38
형식 전하: 0
복잡도: 830

실험 및 물리화학적 성질

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

끓는 점: 738.5 · 738.5±60.0 °C(Predicted)
밀도: 1.341 · 1.341±0.06 g/cm3(Predicted)
산도 계수 (pKa): 5.67 · 5.67±0.50(Predicted)
EPA: 1 · 1(3H)-Isobenzofuranone, 3-[2,4-bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]- (52941-80-7)

안전 및 규제

안전 데이터

tsca: TSCA listed

화학 및 산업

용도 및 제조

General Manufacturing Information1(3H)-Isobenzofuranone, 3-[2,4-bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-: INACTIVE