2-Phenylethanethiol (HCID 78126)

이름 및 식별자

우선 이름: 2-Phenylethanethiol
IUPAC: 2-phenylethanethiol
영어명: 2-Phenylethanethiol
분자식: C8H10S
분자량: 138.23

이름 및 동의어

2-Phenylethanethiol4410-99-5Phenethyl mercaptanBenzeneethanethiolPhenylethyl mercaptan2-phenyl-1-ethanethiolPhenylethylthiolUNII-I4TH2T2INYI4TH2T2INY2-phenethylmercaptanPHENETHYLTHIOLb-Phenylethylmercaptan

이름 더 보기

2-Phenylethane-1-thiol2-PHENYLETHYL MERCAPTAN2-PhenylethylthiolFemano.3894Phenylethanethiol

Benzeneethanethiol, 9CINSC-2616EINECS 224-563-91-Mercapto-2-phenylethaneETHANETHIOL, 2-PHENYL-FEMA NO. 3894FEMA 3894DTXSID60196039

데이터베이스 식별자

CAS: 4410-99-5
PubChem CID: 78126
DTXSID: DTXSID60196039
UNII: I4TH2T2INY
EC Number: 224-563-9
Nikkaji: J205.789A

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 2
무거운 원자 수: 9
형식 전하: 0
복잡도: 65

실험 및 물리화학적 성질

Density1.027-1.037

Solubility · 2건

insoluble in water, soluble in ethanol, triacetin and heptane

(in ethanol)

Boiling Point · 2건

217.00 to 218.00 °C. @ 760.00 mm Hg

62 °C

Refractive Index1.560-1.615

Physical Descriptionclear, colourless liquid

Kovats Retention Index · 3건

1147；1147

1176

1622

물리화학적 성질

녹는점: -30 °C · -30°C (estimate)
끓는 점: 217 · 217-218 °C (lit.)
밀도: 1.032 g/mL · 1.032 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.560(lit.)
FEMA: 3894 · 3894 | PHENYLETHYL MERCAPTAN
인화점: 195 °F · 195 °F
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
물리적 상태: 액체
산도 계수 (pKa): 10.4 · 10.40±0.10(Predicted)
색상: 무색의
냄새: 0.1 % · 프로필렌 글리콜 중 0.10%. 고무 유황
냄새 유형: 고무같은
생물학적 소스: synthetic
JECFA Number: 527 · 527
BRN: 1446618 · 1446618
안정성: 안정적인. 강염기, 강산화제와 호환되지 않습니다.
주요 응용: 향료 및 향
InChI: 1S/C8H10S/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKey: ZMRFRBHYXOQLDK-UHFFFAOYSA-N
SMILES: SCCc1ccccc1
LogP: 2.9 · 2.90

화학적 성질

colourless liquid

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 9.4% (11 of 117) of reports.

Warning

H302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (69.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 117 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 11 of 117 reports by companies.；There are 4 notifications provided by 106 of 117 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

Regulatory InformationBenzeneethanethiol: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (88.9%)；Eye Irrit. 2A (69.2%)

규제 정보

Regulatory InformationBenzeneethanethiol: Does not have an individual approval but may be used under an appropriate group standard

안전 데이터

wgk: 3
ridadr: UN 3334
HS 번호: 29309090
risk_code: 20/21/22
hazard_code: Xn
safety_code: 23-24/25-36/37
F 고인화성물질: 13
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

약리 정보

Cellular LocationsMembrane

용도 및 제조

Use Classification · 2건

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

응용 분야 · 2건

용도2-Phenylethanethiol has been used:in preparation of biicosahedral Au (25) clusters protected with various types of thiol ligandsas derivatization reagent for phosphorylated sequences of peptides, for enhancing ionization efficiency in matrix-assisted laser desorption/ionization mass spectrometry

일반 설명Structures of 2-phenylethanethiol and its 1:1 water clusters have been studied using resonant two-photon ionization spectroscopy.