기본 정보
- 표준 SMILES
CC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1- InChIKey
KMKWGXGSGPYISJ-UHFFFAOYSA-N- 분자식
- C27H26N2O2
- 평균 분자량
- 410.5 g/mol
- 단동위원소 질량
- 410.19942807
이름 및 식별자
- 우선 이름
- 4,4'-(Isopropylidenebis(4,1-phenyleneoxy))dianiline
- IUPAC
- 4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
- 현지명
- 4,4""-[이소프로필리덴비스(4,1-페닐렌옥시)]디아닐린
- 영어명
- 2,2-Bis[4-(4-aminophenoxy)phenyl]propane
- 분자식
- C27H26N2O2
- 분자량
- 410.51
이름 및 동의어
2,2-Bis[4-(4-aminophenoxy)phenyl]propaneBenzenamine, 4,4'-[(1-methylethylidene)bis(4,1-phenyleneoxy)]bis-DTXSID50516504,4'-(Isopropylidenebis(4,1-phenyleneoxy))dianilineDTXCID9030202Benzenamine, 4,4'-((1-methylethylidene)bis(4,1-phenyleneoxy))bis-4,4'-[isopropylidenebis(4,1-phenyleneoxy)]dianiline2,2-bis(4-(4-aminophenoxy)phenyl)propaneRefChem:506488235-985-813080-86-94,4'-((Propane-2,2-diylbis(4,1-phenylene))bis(oxy))dianiline
이름 더 보기
4,4""-[이소프로필리덴비스(4,1-페닐렌옥시)]디아닐린4,4'-[이소프로필리덴비스(4,1-페닐렌옥시)]디아닐린2,2-비스[4-(4-아미노페녹시)페닐]프로페인2,2-비스[p-(4-아미노페녹시)페닐]프로페인4,4'-[(1-메틸에틸리덴)비스(4,1-페닐렌옥시)]비스벤젠아민4,4'-[아이소프로필리덴비스(1,4-페닐렌)다이옥시]다이아닐린4,4'-[아이소프로필리덴비스(4,1- 페닐렌옥시)]다이아닐린4,4'-[아이소프로필리덴비스(4,1-페닐렌옥시)]비스[아닐린]4,4'-[아이소프로필리덴비스(p-페닐렌옥시)]다이아닐린비스[4-(4-아미노페녹시)페닐]다이메틸 메테인비스페놀 A 비스(4-아미노페닐) 에터4,4'-(4,4'-이소프로필리덴디페닐-1,1'-디일디옥시)디아닐린BAPP4,4′-(4,4′-Isopropylidenediphenyl-1,1′-Diyldioxy)Dianiline4-BAPOPP4,4'-(4,4'-IsopropylBisphenol A bis(4-aminophenyl) ether2,2’-bis(4-aminophenoxyphenyl)propane2,2'-Bis(4-aminophenoxyphenyl) propane
4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline4,4'-(4,4'-Isopropylidenediphenyl-1,1'-diyldioxy)dianiline158066-25-2MFCD000391524-(4-{2-[4-(4-aminophenoxy)phenyl]propan-2-yl}phenoxy)aniline2,2'-Bis(4-aminophenoxyphenyl) propane (BAPP)4,4'-Isopropylidenebis[(4-aminophenoxy)benzene]4,4/'-(4,4/'-Isopropylidenediphenyl-1,1/'-diyldioxy)dianiline
데이터베이스 식별자
- CAS
13080-86-9- PubChem CID
- 83119
- DTXSID
DTXSID5051650- ChEMBL
CHEMBL3561460- EC Number
- 235-985-8
- Nikkaji
- J92.430J
물성
구조 계산 물성
- XLogP
- 6.4
- 극성 표면적
- 70.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 31
- 형식 전하
- 0
- 복잡도
- 475
실험 및 물리화학적 성질
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section199.3 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID5051650]
물리화학적 성질
- 녹는점
- 127 · 127-130 °C(lit.)
- 끓는 점
- 587.1 · 587.1±50.0 °C(Predicted)
- 밀도
- 1.178 · 1.178±0.06 g/cm3(Predicted)
- 증기압
- 0 · 0-0Pa at 20-25℃
- 저장 조건
- Keep in dark place,Inert atmosphere,Room temperature
- 산도 계수 (pKa)
- 5.16 · 5.16±0.10(Predicted)
- 물리적 상태
- Solid:particulate/powder
- 수용성
- 물에 아주 약간 용해됩니다. 아세톤, 디메틸설폭사이드(DMSO)에 용해됩니다.
- Henry's Law Constant
- 2 · 2.0×108 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- InChI
- InChI=1S/C27H26N2O2/c1-27(2,19-3-11-23(12-4-19)30-25-15-7-21(28)8-16-25)20-5-13-24(14-6-20)31-26-17-9-22(29)10-18-26/h3-18H,28-29H2,1-2H3
- InChIKey
- KMKWGXGSGPYISJ-UHFFFAOYSA-N
- SMILES
- C(C1=CC=C(OC2=CC=C(N)C=C2)C=C1)(C1=CC=C(OC2=CC=C(N)C=C2)C=C1)(C)C
- LogP
- 4.3 · 4.3-4.9 at 35℃ and pH7
- EPA
- 4 · Benzenamine, 4,4'-[(1-methylethylidene)bis(4,1-phenyleneoxy)]bis- (13080-86-9)
화학적 성질
4,4'-(4,4'-Isopropylidenediphenyl-1,1'-diyldioxy)dianiline (2,2-Bis[4-(4-aminophenoxy)phenyl]propane) is white solid
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 71 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Hazard Traits - Bioaccumulation; Environmental Persistence
Status: Active Update: 30-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23308
2,2-Bis[4-(4-aminophenoxy)phenyl]propane: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- CY1062500
- HS 번호
- 29222990
- risk_code
- 22-36/37/38
- hazard_code
- Xn,Xi
- safety_code
- 26-36
- 기존화학 물질
- 2011-1-626
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
- 함량 및 규제정보
- 물질구분: 유독물질; 혼합물(제품)함량정보: 4,4'-[이소프로필리덴비스(4,1-페닐렌옥시)]디아닐린 및 이를 25% 이상 함유한 혼합물
- 유해화학물질 필터링
- 2011-1-626
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzenamine, 4,4'-[(1-methylethylidene)bis(4,1-phenyleneoxy)]bis-: ACTIVE
응용 분야
용도4,4'-(4,4'-Isopropylidenediphenyl-1,1'-diyldioxy)dianiline is used for preparation polyimide and epoxy resin material.
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