Benzoic acid, 2-mercapto-, methyl ester (HCID 21009)

이름 및 식별자

우선 이름: Benzoic acid, 2-mercapto-, methyl ester
IUPAC: methyl 2-sulfanylbenzoate
영어명: Methyl thiosalicylate
분자식: C8H8O2S
분자량: 168.21

이름 및 동의어

Benzoic acid, 2-mercapto-, methyl esterRefChem:565658Methyl thiosalicylateMethyl 2-mercaptobenzoate4892-02-8Methyl 2-sulfanylbenzoateMFCD00060678Methyl o-mercaptobenzoatemethyl-2-mercaptobenzoateUSAF MA-15Methyl-o-mercaptobenzoate2-(Methoxycarbonyl)thiophenol

이름 더 보기

Methyl 2-ThiosalicylateCL058thiosaLNSC 30156METHYL THIOSALICYLATMethyl thiosalicyateMethylThiosalicylate>

BENZOIC ACID, o-MERCAPTO-, METHYL ESTER2-carbmethoxy thiophenol2-Mercaptobenzoic Acid Methyl EsterNSC-30156methyl 2-mercapto-benzoateAI3-26181NSC30156SY025573

데이터베이스 식별자

CAS: 4892-02-8
PubChem CID: 21009
DTXSID: DTXSID30863468
UNII: 66T62U8QUZ
EC Number: 628-716-4
Nikkaji: J42.043C

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 27.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 147

물리화학적 성질

녹는점: 164 °C · 164 °C
끓는 점: 98 · 98-100 °C/2 mmHg (lit.)
밀도: 1.223 g/mL · 1.223 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.591(lit.)
인화점: 230 °F · >230 °F
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 5.84 · 5.84±0.43(Predicted)
물리적 상태: 액체
Specific Gravity: 1.223 · 1.223
색상: 무색투명~연황색 또는 연녹색
안정성: 공기에 민감한
InChI: InChI=1S/C8H8O2S/c1-10-8(9)6-4-2-3-5-7(6)11/h2-5,11H,1H3
InChIKey: BAQGCWNPCFABAY-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=CC=C1S

화학적 성질

clear colorless to light yellow or light green

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, 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 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationChemical: Benzoic acid, 2-mercapto-, methyl ester

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
rtecs: DH3500000
HS 번호: 29309090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-37/39
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 2건

용도Methyl thiosalicylate may be used:in the synthesis of thioxanthone, an efficient enantioselective organocatalyst for the intramolecular [2+2] photocycloaddition reactionas anionic bidentate ligand, in the preparation of ′2+1′ type complexes of [(99m)Tc]-tricarbonyltechnetium(I) and [(188)Re]-tricarbonylrhenium(I)in the synthesis of a series of benzisothiazolone derivativesin the synthesis of a new fused benzoheterocyclic compound, [1]benzothieno[3,2-b]furan

일반 설명Methyl thiosalicylate may be benefecial in preventing mercury-induced toxicity.