화학 백과사전 / Pharmaceutical Intermediates / Custom Manufacturing

(1S)-TRANS-1,2-시클로펜탄디올

CAS：63261-45-0
MW:102.13
MF：C5H10O2

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이름 및 식별자
성질
안전 문장
MSDS 정보
NMR 스펙트럼
화학 데이터 계산
실제 제품 정보

1. 이름 및 식별자

1.1 제품명: (1S)-TRANS-1,2-시클로펜탄디올

1.2 동의어: (1S)-TRANS-1,2-CYCLOPENTANEDIOL;(1S,2S)-(+)-TRANS-1,2-CYCLOPENTANEDIOL;(1S,2S)-TRANS-1,2-CYCLOPENTANEDIOL;(1S)-trans-1,2-Cyclopentanediol, (1S,2S)-trans-1,2-Cyclopentanediol

1.3 CAS No.: 63261-45-0

1.4 CID: 11400736

1.5 EINECS 번호: 225-757-6

1.6 분자식: C5H10O2

1.7 Inchi: InChI=1S/C5H10O2/c6-4-2-1-3-5(4)7/h4-7H,1-3H2/t4-,5-/m0/s1

1.8 InchiKey: VCVOSERVUCJNPR-WHFBIAKZSA-N

1.9 교회법에 의거 한 SMILES: C1CC(C(C1)O)O

1.10 이성질체 SMILES: C1C[C@@H]([C@H](C1)O)O

2. 성질

2.1 끓는점: 136 ° C / 21.5 mmHg (점등)

2.2 스토리지: 2-8 ° C

3. 안전 문장

3.1 S 구문: 22-24/25

3.2 WGK 독일: 3

3.3 안전과 위험

S 구문	22-24/25
WGK 독일	3
F	3-10

4. MSDS 정보

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

모두 보기

5. NMR 스펙트럼

13C NMR : Predict

1H NMR : Predict

6. 합성 선형

63261-45-0Total: 13 합성 선형

285-67-6 121 공급자

63261-45-0 6 공급자

142-29-0 64 공급자

63261-45-0 6 공급자

모두 보기

7. 전구체 및 제품

업스트림 제품:

285-67-6

128994-14-9

5057-99-8

142-29-0

26620-22-4

113350-83-7

8. 화학 데이터 계산

Molecular Weight：102.13g/mol
Molecular Formula：C₅H₁₀O₂
Compound Is Canonicalized：True
XLogP3-AA：102.068079557
Monoisotopic Mass：102.068079557
Complexity：55.1
Rotatable Bond Count：0
Hydrogen Bond Donor Count：2
Hydrogen Bond Acceptor Count：2
Topological Polar Surface Area：40.5
Heavy Atom Count：：7
Defined Atom Stereocenter Count：2
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADccBgMAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAAAQAAEAAABAACAIAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAA==