Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
디이소프로필벤젠(1,3-)
1,3-다이아이소프로필벤젠 · 디이소프로필벤젠(1,3-) · 1,3-디이소프로필벤젠 · m-디이소프로필벤젠 · Benzene, 1,3-bis(1-methylethyl)- · M-DIISOPROPYLBENZENE · meta-Diisopropylbenzene · 1,3-bis(1-methylethyl)benzene
식별자 및 물리적 특성
| CAS No. | 99-62-7 |
|---|---|
| 분자식 | C12H18 |
| 평균 분자량 | 162.27 g/mol |
| 단동위원소 질량 | 162.14085058 g/mol |
| SMILES | CC(C)c1cccc(C(C)C)c1 |
| InChIKey | UNEATYXSUBPPKP-UHFFFAOYSA-N |
| PubChem CID | 7450 |
| ChEMBL | CHEMBL31352 |
| ChEBI | CHEBI:189570 |
| EC No. | 202-773-1 |
| DTXSID | DTXSID8026640 |
| 현지명 | 디이소프로필벤젠(1,3-) |
화학 및 물리적 성질
| XLogP | 4.8 |
|---|---|
| 극성 표면적 | 0 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 0 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 110 |
| Solvents | Solvents -> Aromatic Solvents |
| SpringerMaterials Properties | Boiling point |
| LogP(분배 계수) | 4.50 |
| 밀도 | 0.8559 @ 20 °C/4 °C0.856 @25 °C0.856 g/mL at 25 °C (lit.) |
| Color/Form | COLORLESS LIQ |
| 용해도 | INSOL IN WATERSol in all proportions of alcohol, ether, acetone, benzene.0.0425 mg/mL at 25 °C |
| 끓는 점 | 203.2 °C @ 760 MM HG203.2 °C @760 [mm Hg]203 °C (lit.) |
| 녹는점 | -61 °C-63.7 °C-63 °C (lit.) |
| 증기압 | 0.39 [mmHg]1 mm Hg at 34.7 °C1 [mm Hg] @34.700000000000003 °C9.97Pa at 20℃ |
| Physical Description | LiquidColorless liquid[HSDB] |
| 자연 발화 온도 | 840 °F. |
| 굴절률 | n20/D 1.488(lit.) |
| 인화점 | 170 °F |
| 저장 조건 | Store at room temperature, keep dry and cool |
| 물리적 상태 | 투명한 액체 |
| 색상 | 무색 내지 거의 무색 |
| 용해도 | 25°C에서 물에 불용성 4.33 mg/L. |
| BRN | 1905828 |
| 헨리 상수 | 9.5×10-4 mol/(m3Pa) at 25℃, Yaws (2003) |
| InChI | InChI=1S/C12H18/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-10H,1-4H3 |
| InChIKey | UNEATYXSUBPPKP-UHFFFAOYSA-N |
| SMILES | C1(C(C)C)=CC=CC(C(C)C)=C1 |
| LogP(분배 계수) | 5.13 at 25℃ |
| EPA | m-Diisopropylbenzene (99-62-7) |
화학적 성질
CLEAR COLOURLESS LIQUID
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 2.5% (3 of 119) of reports.DangerH304 (87.4%): May be fatal if swallowed and enters airways [Danger Aspiration hazard]P273, P301+P316, P331, P391, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 119 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Warning |
|---|---|
| 규제 정보 | Chemical: Benzene, 1,3-bis(1-methylethyl)-Benzene, 1,3-bis(1-methylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzene, 1,3-bis(1-methylethyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 23-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/10411Benzene, 1,3-bis(1-methylethyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| 유해성 요약 | A skin, eye, and respiratory tract irritant[MSDSonline] Not highly toxic in animal feeding studiesRats showed organ damage, including hepatic, after exposure for 5 weeks to 30-150 ppm 90 minutes daily[HSDB] |
| Hazard Classes and Categories | Asp. Tox. 1 (87.4%)Flammable liquids - Category 4 |
| Protective Action Criteria (PAC) | 22 [mg/m3]240 [mg/m3]1500 [mg/m3] |
| 유해 작용 | Neurotoxin - Acute solvent syndrome |
| Non-Human Toxicity Excerpts | RATS WERE EXPOSED TO FUMES IN CONCN OF 0.2 MG/LITER AND 1 MG/LITER 5 HR DAILY 5 TIMES A WK FOR 5 MO. SEXUAL CYCLE WAS DISTURBED. CAPACITY FOR CONCEPTION WAS DECR. AVERAGE NUMBER OF OFFSPRING DECR AS WELL AS THEIR WT.EXPOSURE OF FEMALE MICE OR RATS TO VAPORS @ 1-3 MG/LITER FOR 30 DAYS DECR FERTILITY OF ANIMALS AND CAUSED MISCARRIAGES & INHIBITION OF GROWTH IN PROGENY.Diisopropylbenzene occurs in three isomeric forms, namely as the ortho, the meta, and the para derivatives ... . Orally, they are of very low toxicity. Of 10 rats dosed with 5.0 ml/kg, no deaths for the meta, and one death for the ortho and the para isomers occurred. ... Rats and rabbits exposed to 0.2 to 1.0 mg/l (30 to 150 ppm) for 90 minutes daily for 5 weeks developed vascular hyperemia, hemorrhaging in most major organs, and fatty and protein dystrophy in the liver, kidney, and heart, and hyperplasia of the bone marrow. meta-Diisopropylbenzene caused decreased fertility in the rat and mouse at 1 to 3 mg/l for 30 days.Diisopropylbenzene rated 1 on rabbit eyes /on a scale of 1 to 10 with 10 being the most severe/. /Diisopropylbenzene/ |
| Environmental Water Concentrations | ISOMERS IMPART A SPECIFIC SMELL TO WATER BUT HAVE NO SIGNIFICANT EFFECT ON SANITATION OF WATER BODIES. HYGIENIC STANDARD LEVEL FOR BOTH SUBSTANCES IN WATER SHOULD BE SET @ LEVEL OF 0.05 MG/LITER. |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | CZ6334000 |
| 운송 번호(UN) | UN 3082 9/PG 3 |
| 관세 코드 | 2902.90.9000 |
| 위험 문구(R) | 33 |
| 포장분류 | III |
| 위험 등급 | 9 |
| 자연 발화 온도 | 840 °F |
| 저장 분류 | 10 - Combustible liquids |
| 유해 물질 데이터 | 99-62-7(Hazardous Substances Data) |
용도
용도
1,3-Diisopropylbenzene was used in the synthesis of benzene-1,3,5-triphosphonic acid.
일반 설명
1,3-Diisopropylbenzene undergoes anodic oxidation in methanol to yield dimethoxy-functionalized product.