기본 정보
- CAS
3724-10-5- 표준 SMILES
CSc1ccccc1C(=O)O- InChIKey
LWJQGKJCZOGGPJ-UHFFFAOYSA-N- 분자식
- C8H8O2S
- 평균 분자량
- 168.21 g/mol
- 단동위원소 질량
- 168.02450067
이름 및 식별자
- 우선 이름
- 2-(Methylthio)benzoic acid
- IUPAC
- 2-methylsulfanylbenzoic acid
- 영어명
- 2-(Methylthio)benzoic acid
- 분자식
- C8H8O2S
- 분자량
- 168.21
이름 및 동의어
2-(Methylthio)benzoic acidBENZOIC ACID, o-(METHYLTHIO)-NSC 218090NSC 221934NSC 104019NSC 145347NSC 151478BRN 0972385DTXSID701907204-10-00-00273 (Beilstein Handbook Reference)RefChem:84788DTXCID10113211
이름 더 보기
AKOS 93575RARECHEM AL BO 15152-methylbenzothioic2-(METHYLTHIO)BENZOI2-(methylthio)-benzoicaciacidemethyl-s-2-benzoiqueo-(methylthio)-benzoicaci2-methylbenzothioic O-acid
630-003-8InChI=1/C8H8O2S/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10LWJQGKJCZOGGPJ-UHFFFAOYSA-N3724-10-52-methylsulfanylbenzoic acidBenzoic acid, 2-(methylthio)-2-(Methylsulfanyl)benzoic acido-(Methylthio)benzoic acid
데이터베이스 식별자
- CAS
3724-10-5- PubChem CID
- 19498
- DTXSID
DTXSID70190720- EC Number
- 630-003-8
- Nikkaji
- J87.236I
물성
구조 계산 물성
- XLogP
- 2
- 극성 표면적
- 62.6 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 147
실험 및 물리화학적 성질
Kovats Retention Index1637
물리화학적 성질
- 녹는점
- 169 · 169-173 °C(lit.)
- 끓는 점
- 297.4 · 297.4±23.0 °C(Predicted)
- 밀도
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- 메탄올에 용해됩니다.
- 물리적 상태
- powder to crystal
- 산도 계수 (pKa)
- 3.67 · 3.67±0.10(Predicted)
- 색상
- 흰색에서 거의 흰색
- InChI
- 1S/C8H8O2S/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
- InChIKey
- LWJQGKJCZOGGPJ-UHFFFAOYSA-N
- SMILES
- CSc1ccccc1C(O)=O
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 82.2% (37 of 45) of all reports.
Warning
H315 (17.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (17.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (15.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 37 of 45 reports by companies.；There are 5 notifications provided by 8 of 45 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (17.8%)；Eye Irrit. 2 (17.8%)；STOT SE 3 (15.6%)
안전 데이터
- wgk
- 3
- rtecs
- DH4390000
- HS 번호
- 2930909899
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-37
- 스토리지 클래스
- 13 - Non Combustible Solids
화학 및 산업
응용 분야
용도2-(Methylthio)benzoic acid is used as an important raw material and intermediate used in Organic Synthesis, Pharmaceuticals, Agrochemicals and Dye stuffs.
상·하류 제품 정보
상류 원료
하류 제품
공급사90 곳
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
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