4'-Mercaptoacetanilide

HCID 70777CAS 1126-81-4

기본 정보

표준 SMILES: CC(=O)Nc1ccc(S)cc1
InChIKey: AYEQJLOHMLYKAV-UHFFFAOYSA-N
분자식: C8H9NOS
평균 분자량: 167.23 g/mol
단동위원소 질량: 167.04048508

이름 및 식별자

우선 이름: 4'-Mercaptoacetanilide
IUPAC: N-(4-sulfanylphenyl)acetamide
영어명: 4-Acetamidothiophenol
분자식: C8H9NOS
분자량: 167.23

이름 및 동의어

4-Acetamidothiophenol1126-81-44'-Mercaptoacetanilide4-MercaptoacetanilideEINECS 214-427-7DTXSID60150116NSC 34851RefChem:506159DTXCID4072607214-427-7N-(4-Sulfanylphenyl)acetamide4-Acetamidobenzenethiol

이름 더 보기

4'-ThioacetanilideTIMTEC-BB SBB0038814'-Thioacetanilide95%P-ACETAMINOTHIOPHENOLP-MERCAPTOACETANILIDE4'-Thioacetanilide 95%

N-(4-mercaptophenyl)acetamide4-AcetylaminothiophenolAcetanilide, 4'-mercapto-Acetamide, N-(4-mercaptophenyl)-4-Acetaminothiophenol4-(Acetylamino)benzenethiolMFCD00004848p-Acetamidothiophenol

데이터베이스 식별자

CAS: 1126-81-4
PubChem CID: 70777
DTXSID: DTXSID60150116
ChEMBL: CHEMBL120794
UNII: LTB975UM9Z
EC Number: 214-427-7
Nikkaji: J124.120F

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 30.1 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 141

물리화학적 성질

녹는점: 150 · 150-153 °C (lit.)
끓는 점: 367.1 · 367.1±25.0 °C(Predicted)
밀도: 1.1602 · 1.1602 (rough estimate)
굴절률: 1.565 · 1.5650 (estimate)
저장 조건: 2 · 2-8°C
물리적 상태: 가루
산도 계수 (pKa): 6.73 · 6.73±0.10(Predicted)
색상: 노란색
BRN: 907890 · 907890
InChI: 1S/C8H9NOS/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
InChIKey: AYEQJLOHMLYKAV-UHFFFAOYSA-N
SMILES: CC(=O)Nc1ccc(S)cc1
NIST: 4 · Acetanilide, 4-mercapto-(1126-81-4)

화학적 성질

YELLOW POWDER

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.