CAS 15894-04-9 p-Fluorotoluene-alpha-thiol (HCID 85171)

이름 및 식별자

우선 이름: p-Fluorotoluene-alpha-thiol
IUPAC: (4-fluorophenyl)methanethiol
영어명: 4-Fluorobenzyl mercaptan
분자식: C7H7FS
분자량: 142.19

이름 및 동의어

15894-04-94-Fluorobenzenemethanethiolp-Fluorotoluene-alpha-thiolEINECS 240-031-9DTXSID50166544RefChem:858077DTXCID3089035240-031-94-Fluorobenzyl mercaptan(4-Fluorophenyl)methanethiol4-fluorobenzylmercaptanBenzenemethanethiol, 4-fluoro-

이름 더 보기

4-FLUOROBENZYL MERCA4-Fluorobenzylthiol98%4-fluoro-à-toluenethiol4-Fluorobenzylthiol 98%P-FLUOROBENZYL MERCAPTAN4-FluorobenzylMercaptan>

4-fluorobenzylthiolMFCD00040724(4-fluoro-phenyl)-methanethiolCHEMBL12245584-Fluoro benzyl mercaptan4-fluorophenylmethanethiol4-fluorobenzylmercaptanep-fluorobenzenemethanethiol

데이터베이스 식별자

CAS: 15894-04-9
PubChem CID: 85171
DTXSID: DTXSID50166544
ChEMBL: CHEMBL1224558
EC Number: 240-031-9
Nikkaji: J219.889D

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 9
형식 전하: 0
복잡도: 77

물리화학적 성질

끓는 점: 72 · 72-74 °C/15 mmHg (lit.)
밀도: 1.157 g/mL · 1.157 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.545(lit.)
인화점: 170 °F · 170 °F
물리적 상태: 액체
산도 계수 (pKa): 9.53 · 9.53±0.10(Predicted)
Specific Gravity: 1.157 · 1.157
색상: 무색~담황색
BRN: 2242520 · 2242520
InChI: 1S/C7H7FS/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2
InChIKey: RKTRHMNWVZRZJQ-UHFFFAOYSA-N
SMILES: Fc1ccc(CS)cc1

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 14.3% (1 of 7) of reports.

Warning

H302 (85.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (71.4%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (85.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (85.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (85.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (71.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 7 reports by companies.；There are 3 notifications provided by 6 of 7 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 CategoriesAcute Tox. 4 (85.7%)；Acute Tox. 4 (71.4%)；Skin Irrit. 2 (85.7%)；Eye Irrit. 2 (85.7%)；Acute Tox. 4 (85.7%)；STOT SE 3 (71.4%)

안전 데이터

wgk: 3
ridadr: 1228
HS 번호: 2930909899
risk_code: 20/21/22
hazard_code: T
safety_code: 23-27-36/39
포장분류: III
위험 등급: 6.1
위험 참고 사항: Toxic/Stench
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

용도4-Fluorobenzyl mercaptan may be used in the synthesis of the degradation products of fluorapacin, namely bis(4-fluorobenzyl)disulfide and bis(4-fluorobenzyl)tetrasulfide.

일반 설명4-Fluorobenzyl mercaptan undergoes reaction with p-chloranil to afford mainly 2,5-dichloro-3,6-S-disubstituted benzoquinone and 2,6-dichloro-3,5-S-disubstituted benzoquinone.