3D Mol Similar

1- 메탈기-1H 벤젠과 나노이드-2

: IUPAC이름：3-methyl-1H-benzimidazole-2-thione; CAS 레지스트리 번호: 2360-22-7; 분자량：164.226

견적을 보내다

1. 이름 및 식별자

: 1.1 제품명; 1- 메탈기-1H 벤젠과 나노이드-2; 1.2 동의어; 1,3-Dihydro-1-Methyl-2H-benziMidazole-2-thione 1-Methyl-1H-Benzimidazole-2-Thio 1-METHYL-1H-BENZIMIDAZOLE-2-THIOL 95 1-methyl-1H-benzimidazole-2-thiol(SALTDATA: FREE) 1-Methyl-1H-benzo[d]iMidazole-2-thiol 2H-Benzimidazole-2-thione,1,3-dihydro-1-methyl-(9CI) 2-Mecapto-1-methylbenzimidazole 2-Mercapto-1-Methylbenzo[d]iMidazole; 모두 보기

1.3 CAS 레지스트리 번호: 2360-22-7

1.4 CID: 1522244

1.5 분자식: C8H8N2S (isomer)

1.6 Inchi: InChI=1S/C8H8N2S/c1-10-7-5-3-2-4-6(7)9-8(10)11/h2-5H,1H3,(H,9,11)

1.7 InchiKey: CDNHLXOFELOEOL-UHFFFAOYSA-N

1.8 교회법에 의거 한 SMILES: CN1C2=CC=CC=C2NC1=S

1.9 이성질체 SMILES: CN1C2=CC=CC=C2NC1=S

2. 속성

2.1 밀도: 1.33

2.2 융해점: 193-197?°C(lit.)

2.3 비등점: 268.7 °C at 760 mmHg

2.4 번쩍이는 점: 116.3 °C

2.5 PSA: 56.62000

2.6 logP: 1.86200

3. 보안 및 처리

3.1 위험 기호: Xi

3.2 위험 코드: R36/37/38

3.3 위험 범주: IRRITANT

3.4 위험성 설명: H315; H319; H335

3.5 WGK 독일: 3

4. MSDS 정보

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity – single exposure, Category 3

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 H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
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. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/…if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

모두 보기

5. NMR 스펙트럼

13C NMR : Predict

1H NMR : Predict

6. 합성 선형

2360-22-7Total: 7 합성 선형

583-39-1 423 공급자

2360-22-7 18 공급자

문헌:
Synthetic Communications, , vol. 21, # 17 p. 1789 - 1795
공장: null

4344-61-0

2360-22-7 18 공급자

문헌:
Lee, Tae Ryong; Kim, Kyongtae Journal of Heterocyclic Chemistry, 1989 , vol. 26, p. 747 - 751
공장: ~85%

4760-34-3 65 공급자

2360-22-7 18 공급자

문헌:
Yakugaku Zasshi, , vol. 74, p. 1365,1367, 1368 Chem.Abstr., , p. 15876 Journal of the Chemical Society, , p. 361,364 DE557138 , ; Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 19, p. 2915
공장: null

모두 보기

7. 전구체 및 제품

업스트림 제품:

137268-21-4

583-39-1

5533-38-0

4760-34-3

137213-71-9

4344-61-0

73688-75-2

다운스트림 제품 :

1849-01-0

5533-38-0

1632-83-3

8. 화학 데이터 계산

분자량: 164.226g/mol
분자식: C₈H₈N₂S
Compound Is Canonicalized: True
XLogP3-AA: 1.3
Exact Mass: 164.04081944
Monoisotopic Mass: 164.04081944
Complexity: 181
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 47.4
Heavy Atom Count: 11
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: AAADccBzAABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHAQQAAAACAiBEAQzwIPAAACEACRCQACCAAAhAgkIiAAIdIiIYCLAkZGUIAhokAJIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==