2,4-Dimethylbenzenethiol (HCID 83617)

이름 및 식별자

우선 이름: 2,4-Dimethylbenzenethiol
IUPAC: 2,4-dimethylbenzenethiol
영어명: 2,4-Dimethylbenzenethiol
분자식: C8H10S
분자량: 138.23

이름 및 동의어

2,4-Dimethylbenzenethiol2,4-XylenethiolBenzenethiol, 2,4-dimethyl-WUI5ZA7FV3EINECS 237-100-0UNII-WUI5ZA7FV3NSC 202925NSC-202925DTXSID5065560RefChem:825262,4-Xylenethiol (8CI)DTXCID0034358

이름 더 보기

THIOXYLENOLM-XYLENE-4-THIOL2,4-Dimethylbenzenet2,4-DIMETHYTHIOPHENOL2,4-DIMETHLBENZENETHIOL2,4 – DIMETHYLTHIOPHEOL

AMNLXDDJGGTIPL-UHFFFAOYSA-N13616-82-52,4-Dimethylthiophenol2,4-Thioxylenol2,4-Dimethyl thiophenol2,4-dimethylbenzene-1-thiolMFCD000100194-Mercapto-m-xylene

데이터베이스 식별자

CAS: 13616-82-5
PubChem CID: 83617
DTXSID: DTXSID5065560
UNII: WUI5ZA7FV3
EC Number: 237-100-0
Nikkaji: J155.601K

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 9
형식 전하: 0
복잡도: 90.6

실험 및 물리화학적 성질

SpringerMaterials PropertiesDiamagnetic susceptibility

물리화학적 성질

녹는점: -30 °C · -30°C (estimate)
끓는 점: 207 · 207-208 °C (lit.)
밀도: 1.022 g/mL · 1.022 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.569(lit.)
인화점: 137 °F · 137 °F
저장 조건: 2 · 2-8°C(protect from light)
용해도: soluble in Chloroform, Ethyl Acetate, Methanol
물리적 상태: 투명한 액체
산도 계수 (pKa): 7.02 · 7.02±0.48(Predicted)
색상: 무색~연황색
Specific Gravity: 1.022 · 1.022
InChI: 1S/C8H10S/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3
InChIKey: AMNLXDDJGGTIPL-UHFFFAOYSA-N
SMILES: Cc1ccc(S)c(C)c1
LogP: 3.421 · 3.421 (est)
NIST: 2 · 2,4-Dimethylthiophenol(13616-82-5)
EPA: 2 · Benzenethiol, 2,4-dimethyl- (13616-82-5)

화학적 성질

clear yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H226 (91.4%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 58 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 22-12-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/22608

Hazard Classes and CategoriesFlam. Liq. 3 (91.4%)

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: UN 1993 3/PG 3
HS 번호: 29309090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39-37/39-36-7/9
포장분류: III
위험 등급: 3
위험 참고 사항: Irritant/Stench
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzenethiol, 2,4-dimethyl-: INACTIVE

응용 분야

용도Chemical intermediate, peptizer for natural and SBR rubbers.

일반 설명The sum frequency generation (SFG) spectra for the C-H stretching vibrations of the methyl group in 2,4-dimethylbenzenethiol (test molecule) was studied.