5-Tert-butyl-m-xylene (HCID 7378)

이름 및 식별자

우선 이름: 5-Tert-butyl-m-xylene
IUPAC: 1-tert-butyl-3,5-dimethylbenzene
현지명: 부틸메타크실렌
영어명: 1-tert-Butyl-3,5-dimethylbenzene
분자식: C12H18
분자량: 162.27

이름 및 동의어

5-tert-Butyl-m-xylene98-19-11-tert-Butyl-3,5-dimethylbenzeneBenzene, 1-(1,1-dimethylethyl)-3,5-dimethyl-1,3-Dimethyl-5-tert-butylbenzenem-Xylene, 5-tert-butyl-5-tert-Butyl-1,3-dimethylbenzeneNSC 11016Benzene, 5-tert-butyl-1,3-dimethyl-EINECS 202-647-61-(1,1-Dimethylethyl)-3,5-dimethylbenzene2GX9N8TLC9

이름 더 보기

5-tert-뷰틸-m-자일렌부틸메타크실렌5-TERT-부틸-M-자일렌4-tert-Butyl-2,6-dimethylbenzeneLowinox TBMX5-butyl-xyleneButyl-m-xylenet-Butyl-m-xylenetert-Butyl-m-xylene5-tert-butyl-m-xylen5-T-BUTYL-1,3-XYLENE

BRN 1853314AI3-02460NSC-11016Benzene, 1,3-dimethyl-5-(1,1-dimethylethyl)-DTXSID20526594-05-00-01130 (Beilstein Handbook Reference)XYLOMETAZOLINE HYDROCHLORIDE IMPURITY D [EP IMPURITY]XYLOMETAZOLINE HYDROCHLORIDE IMPURITY D (EP IMPURITY)

데이터베이스 식별자

CAS: 98-19-1
PubChem CID: 7378
DTXSID: DTXSID2052659
UNII: 2GX9N8TLC9
EC Number: 202-647-6
Nikkaji: J107.267F

물성

구조 계산 물성

XLogP: 4.3
극성 표면적: 0 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 0
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 131

실험 및 물리화학적 성질

Kovats Retention Index · 3건

1163.6；1164；1165.2；1165；1163；1169.6；1152；1163；1152；1169；1152

1151；1146.85；1160；1140；1160

1391.4；1430.8；1385；1385

물리화학적 성질

녹는점: -18 °C · -18 °C
끓는 점: 205 · 205-206 °C(lit.)
밀도: 0.867 g/mL · 0.867 g/mL at 25 °C(lit.)
증기압: 0.4 hPa · 0.4 hPa (20 °C)
굴절률: 20 · n20/D 1.495(lit.)
인화점: 162 °F · 162 °F
저장 조건: 30 °C · Store below +30°C.
물리적 상태: 투명한 액체
색상: 무색 내지 거의 무색
수소이온지수(pH): 7 · 7 (H2O, 20℃)
BRN: 1853314 · 1853314
Henry's Law Constant: 5.8 · 5.8×10-4 mol/(m3Pa) at 25℃, Zhang et al. (2010)
InChI: InChI=1S/C12H18/c1-9-6-10(2)8-11(7-9)12(3,4)5/h6-8H,1-5H3
InChIKey: FZSPYHREEHYLCB-UHFFFAOYSA-N
SMILES: C1(C(C)(C)C)=CC(C)=CC(C)=C1
EPA: 5 · 5-tert-Butyl-m-xylene (98-19-1)

화학적 성질

clear colourless to slightly yellow liquid

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 (95.7%): 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 46 reports by companies from 5 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.

유해성 정보

Regulatory Information · 3건

Chemical: Benzene, 1-(1,1-dimethylethyl)-3,5-dimethyl-

Status: Active Update: 23-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23547

1,3-Dimethyl-5-tert-butylbenzene: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (95.7%)

규제 정보

Regulatory Information · 3건

Chemical: Benzene, 1-(1,1-dimethylethyl)-3,5-dimethyl-

Status: Active Update: 23-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23547

1,3-Dimethyl-5-tert-butylbenzene: Does not have an individual approval but may be used under an appropriate group standard

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: ZE3900000
HS 번호: 2902 90 00
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
자연 발화 온도: 560 °C DIN 51794
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzene, 1-(1,1-dimethylethyl)-3,5-dimethyl-: ACTIVE

응용 분야

용도1-tert-Butyl-3,5-dimethylbenzene has been used in the synthesis of bulky, multi-alkylated diaryl disulfides such as bis(4-tert-butyl-2,6-dimethylphenyl) disulfide and bis(2,4,6-triisopropylphenyl) disulfide.

일반 설명1-tert-Butyl-3,5-dimethylbenzene participates in the cascade diarylation of N-phenylacetamides with non-prefunctionalized arenes.