기본 정보
- 표준 SMILES
CC1(C)CC2(CC(C)(C)c3ccc(O)cc32)c2cc(O)ccc21- InChIKey
SICLLPHPVFCNTJ-UHFFFAOYSA-N- 분자식
- C21H24O2
- 평균 분자량
- 308.4 g/mol
- 단동위원소 질량
- 308.17763001
이름 및 식별자
- 우선 이름
- 1,1'-Spirobi(1H-indene)-6,6'-diol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl-
- IUPAC
- 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol
- 현지명
- 스피로비인단
- 영어명
- SPIROBIINDANE
- 분자식
- C21H24O2
- 분자량
- 308.41
이름 및 동의어
1568-80-52,2',3,3'-Tetrahydro-3,3,3',3'-tetramethyl-1,1'-spirobi(1H-indene)-6,6'-diol1,1'-Spirobi(1H-indene)-6,6'-diol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl-1,1'-Spirobi[1H-indene]-6,6'-diol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl-2,2',3,3'-Tetrahydro-3,3,3',3'-tetramethyl-1,1'-spirobi[1H-indene]-6,6'-diolRefChem:2124343,3,3',3'-tetramethyl-2,2',3,3'-tetrahydro-1,1'-spirobi[indene]-6,6'-diolSPIROBIINDANEHIV-1 integrase inhibitor 8MFCD014129451,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol3,3,3',3'-Tetramethyl-1,1'-spirobi(indan)-6,6'-diol
이름 더 보기
스피로비인단SiC Nanowires CVD MethodTIANFU-CHEM CAS NO.1568-80-5 SPIROBIINDANESiC Nanowires for Industry(L: ~10μm, Purity:~80%)3,3,3',3'-Tetramethyl-1,1'-spirobi[indan]-6,6'-diolSiC Nanowires for Industry(L:10-50μm , Purity: ~96%)tetrahydrotetramethyl-1,1'-spirobi-1H-indene-6,6'-diol6,6'-Dihydroxy-3,3,3',3'-tetramethyl-1,1'-spirobiindan6,6'-Dihydroxy-3,3,3',3'-tetramethyl-1,1'-spirobiindane
CHEMBL609551,1,1',1'-tetramethyl-3,3'-spirobi[indane]-5,5'-diol1,1,1',1'-tetramethyl-5,5'-dihydroxy-3,3'-spirobiindane1,1'-Spirobi[1H-indene]-6,6'-diol,2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl-SCHEMBL169731orb1689287orb2900861DTXSID3051753
데이터베이스 식별자
- CAS
1568-80-5- PubChem CID
- 74071
- DTXSID
DTXSID3051753- ChEMBL
CHEMBL60955- Nikkaji
- J331.891E
물성
구조 계산 물성
- XLogP
- 5.8
- 극성 표면적
- 40.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 23
- 형식 전하
- 0
- 복잡도
- 436
실험 및 물리화학적 성질
Endocrine DisruptorsPotential endocrine disrupting compound
물리화학적 성질
- 녹는점
- 213 · 213-214 °C
- 끓는 점
- 478.5 · 478.5±45.0 °C(Predicted)
- 밀도
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- 125 mg/mL · DMSO : 125 mg/mL (405.30 mM; Need ultrasonic)
- 산도 계수 (pKa)
- 9.98 · 9.98±0.60(Predicted)
- 물리적 상태
- Solid
- 색상
- White to off-white
- Henry's Law Constant
- 1.5 · 1.5×106 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- InChI
- InChI=1S/C21H24O2/c1-19(2)11-21(17-9-13(22)5-7-15(17)19)12-20(3,4)16-8-6-14(23)10-18(16)21/h5-10,22-23H,11-12H2,1-4H3
- InChIKey
- SICLLPHPVFCNTJ-UHFFFAOYSA-N
- SMILES
- C12(C3=C(C=CC(O)=C3)C(C)(C)C1)C1=C(C=CC(O)=C1)C(C)(C)C2
- EPA
- 1 · 1,1'-Spirobi[1H-indene]-6,6'-diol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl- (1568-80-5)
안전 및 규제
유해성 정보
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
안전 데이터
- tsca
- TSCA listed
- 독성
- rat,LD50,oral,> 5gm/kg (5000mg/kg),BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY),International Journal of Toxicology. Vol. 19, Pg. 366, 2000.
화학 및 산업
용도 및 제조
General Manufacturing Information1,1'-Spirobi[1H-indene]-6,6'-diol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl-: INACTIVE
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