파라-티오크레솔

파라-티오크레솔 · 4-METHYLBENZENETHIOL · P-THIOCRESOL · para-thiocresol · 4-Methylthiophenol · 4-THIOCRESOL · p-Tolylthiol · 4-TOLUENETHIOL

https://huagongshe.com/ko/chemical/7811

식별자 및 물리적 특성

CAS No.	106-45-6
분자식	C7H8S
평균 분자량	124.21 g/mol
단동위원소 질량	124.03467143 g/mol
SMILES	Cc1ccc(S)cc1
InChIKey	WLHCBQAPPJAULW-UHFFFAOYSA-N
PubChem CID	7811
ChEMBL	CHEMBL119359
EC No.	203-399-1
DTXSID	DTXSID5048188
현지명	파라-티오크레솔

화학 및 물리적 성질

XLogP	2.9
극성 표면적	1
수소 결합 공여자 수	1
수소 결합 수용자 수	1
회전 가능 결합 수	0
무거운 원자 수	8
형식 전하	0
복잡도	62
밀도	1.2475 @ 55°C1.0220
Color/Form	Leaflets
용해도	Insol in watersol in alcohol, ether클로로포름(약간 용해됨), 메탄올(약간 용해됨)
인화점	68 °C155 °F
끓는 점	195 °C @ 760 mm Hg195 °C @760 [mm Hg]195 °C(lit.)
Decomposition	When heated to decomposition it emits toxic fumes of /sulfur oxides/.
녹는점	43-44 °C84-86(lit.)
후각 역치	Odor detection in air= 1.0X10-4 mg/l (gas) chemically pure
증기압	0.8 [mmHg]0.807 mm Hg @ 25 °C0.807 [mm Hg] @25 °C10 mm Hg ( 71 °C)
Physical Description	White solid with an extremely offensive odor[CHEMINFO] Crystalline solid with a stench[Alfa Aesar MSDS]
Dissociation Constants	pKa= 6.82 @ 25 °C
Kovats Retention Index	108210481047
증기 밀도	6.2 (vs air)
굴절률	1.5420 (estimate)
저장 조건	Store below +30°C.
물리적 상태	융합된 고체
pKa(산도 계수)	pK1:6.52 (25°C)
색상	흰색에서 노란색으로
용해도	약간 용해됨
Merck	14,9325
BRN	605761
헨리 상수	2.7×10-2 mol/(m3Pa) at 25℃, HSDB (2015)
안정성	냄새나고 공기에 민감함
InChI	1S/C7H8S/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
InChIKey	WLHCBQAPPJAULW-UHFFFAOYSA-N
SMILES	Cc1ccc(S)cc1
LogP(분배 계수)	2.980 (est)
NIST	Benzenethiol, 4-methyl-(106-45-6)
EPA	Benzenethiol, 4-methyl- (106-45-6)

화학적 성질

White or colorless solid melt

안전 및 규제

Hazard Classes and Categories
GHS 분류	DangerH301 (25%): Toxic if swallowed [Danger Acute toxicity, oral]H302 (62.5%): Harmful if swallowed [Warning Acute toxicity, oral]H311 (25%): Toxic in contact with skin [Danger Acute toxicity, dermal]H312 (62.5%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (56.2%): Causes skin irritation [Warning Skin corrosion/irritation]H318 (25%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H319 (62.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H330 (18.8%): Fatal if inhaled [Danger Acute toxicity, inhalation]H331 (12.5%): Toxic if inhaled [Danger Acute toxicity, inhalation]H332 (56.2%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 16 reports by companies from 10 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.
규제 정보	4-Methylthiophenol: Does not have an individual approval but may be used under an appropriate group standard
유해성 요약	Emergency treatment: Phenol and related agents[HSDB] An irritantInhalation may cause CNS effects (strong odor will minimize inhalation exposure)[Alfa Aesar MSDS] See Phenol.
Toxic Combustion Products	When heated to decomp, it emits toxic fumes of /sulfur oxides/.

용도

p-Thiocresol is used as a pharmaceutical intermediate.