중얼거림-4,6-아카톤(cysterone). [2,3-c] 중얼거림-4,6-아세톤 분자 구조

3D Mol Similar

중얼거림-4,6-아카톤(cysterone). [2,3-c] 중얼거림-4,6-아세톤

: IUPAC이름：thieno[2,3-c]furan-4,6-dione; CAS 레지스트리 번호: 6007-83-6; 분자 무게：154.14328

견적을 보내다

1. 이름 및 식별자

: 1.1 제품명; 중얼거림-4,6-아카톤(cysterone). [2,3-c] 중얼거림-4,6-아세톤; 1.2 동의어; [6007-83-6] 2,3-Thiophenedicarboxylic Anhydride MFCD09832453

1.3 CAS 레지스트리 번호: 6007-83-6

1.4 CID: 222951

1.5 분자식: C6H2O3S (isomer)

1.6 Inchi: FIDKFEIEZJGDBE-UHFFFAOYSA-N

1.7 InchiKey: FIDKFEIEZJGDBE-UHFFFAOYSA-N

1.8 교회법에 의거 한 SMILES: O=C1OC(=O)C2=C1SC=C2

1.9 이성질체 SMILES: O=C1OC(=O)C2=C1SC=C2

2. 속성

2.1 밀도: 1.674±0.06 g/cm3(Predicted)

2.2 융해점: 140.0 to 144.0 °C

2.3 비등점: 306.4±15.0 °C(Predicted)

2.4 굴절 인덱스: 1.662 (Predicted)

2.5 번쩍이는 점: 139.1±20.4 °C (Predicted)

2.6 logP: 1.28 (Predicted)

3. MSDS 정보

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention.
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

모두 보기

4. NMR 스펙트럼

13C NMR : Predict

1H NMR : Predict

5. 합성 선형

6007-83-6Total: 2 합성 선형

1451-95-2 7 공급자

6007-83-6 9 공급자

문헌:
Reinecke, Manfred G.; Newsom, James G.; Chen, Lao-Jer Journal of the American Chemical Society, 1981 , vol. 103, # 10 p. 2760 - 2769
공장: ~98%

1451-95-2 7 공급자

108-24-7

6007-83-6 9 공급자

문헌:
Linstead et al. Journal of the Chemical Society, 1937 , p. 911,917
공장: null

6. 전구체 및 제품

업스트림 제품:

1451-95-2

다운스트림 제품 :

825-55-8

14315-11-8

32281-36-0

25796-77-4

14315-14-1

95-15-8

14315-15-2

2404-87-7

115777-72-5

16587-47-6

30006-03-2

7. 화학 데이터 계산

분자량: 154.14g/mol
분자식: C₆H₂O₃S
Compound Is Canonicalized: True
XLogP3-AA: 1.3
Exact Mass: 153.97246510
Monoisotopic Mass: 153.97246510
Complexity: 201
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 71.6
Heavy Atom Count: 10
Defined Atom Stereocenter Count: 0
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: AAADcQBgMABAAAAAAAAAAAAAAAAAASJAAAAAAAAAAAASAAABgAAAGgQAAAAADACE2ACwCYAABAiMAiDSCAADAIAkCBBIiBkACMgIJjKgNBiCEQAkwAEoqYaLAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==