3,4-Dimethoxybenzeneacetonitrile (HCID 66727)

개요

structure

이름 및 식별자

우선 이름: 3,4-Dimethoxybenzeneacetonitrile
IUPAC: 2-(3,4-dimethoxyphenyl)acetonitrile
현지명: 3,4-디메톡시페닐아세토니트릴
영어명: (3,4-Dimethoxyphenyl)acetonitrile
분자식: C10H11NO2
분자량: 177.2

이름 및 동의어

93-17-43,4-DimethoxyphenylacetonitrileHomoveratronitrileVeratryl cyanide3,4-Dimethoxybenzyl cyanide3,4-DimethoxybenzeneacetonitrileBenzeneacetonitrile, 3,4-dimethoxy-62C8S706SPNSC-6324RefChem:486313202-225-13,4-Dimethylbenzyl cyanide

이름 더 보기

3,4-디메톡시페닐아세토니트릴(3,4-디메톡시페닐)아세토니트릴3,4-dimethoxybenzylDobutamine 13HOMOVERATONITRILEWLN: NC1R CO1 DO1HomoveratronitriteTIMTEC-BB SBB005899

(3,4-Dimethoxyphenyl)acetonitrile2-(3,4-dimethoxyphenyl)acetonitrileMFCD00001911NSC 6324UNII-62C8S706SP3,4-DIMETHOXYPHENYL ACETONITRILEAcetonitrile, (3,4-dimethoxyphenyl)-(3,4-Dimethoxyphenyl)acetonirile

데이터베이스 식별자

CAS: 93-17-4
PubChem CID: 66727
DTXSID: DTXSID30239220
UNII: 62C8S706SP
EC Number: 202-225-1
Nikkaji: J31.172C

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 42.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 196

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Nitriles

LogP1.15

Physical DescriptionLight yellow crystalline solid; [Sigma-Aldrich MSDS]

물리화학적 성질

녹는점: 54 · 54-57 °C(lit.)
끓는 점: 171 · 171-178 °C10 mm Hg(lit.)
밀도: 1.1607 · 1.1607 (rough estimate)
굴절률: 1.5168 · 1.5168 (estimate)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
용해도: 0.1 g/mL, · 메탄올: 0.1 g/mL, 투명
물리적 상태: 결정이나 바늘 모양의 결정입니다
색상: 노란색
수용성: 불용성
BRN: 1956100 · 1956100
InChI: 1S/C10H11NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5H2,1-2H3
InChIKey: ASLSUMISAQDOOB-UHFFFAOYSA-N
SMILES: COc1ccc(CC#N)cc1OC
LogP: 0.915 · 0.915
NIST: 3 · Benzeneacetonitrile, 3,4-dimethoxy-(93-17-4)

화학적 성질

white to almost white crystals or cryst. needles

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (60%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P301+P317, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 245 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 05-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21304

Hazards SummaryCauses somnolence and analgesia in oral lethal-dose studies of mice; [RTECS] May cause irritation and cyanosis; Harmful by ingestion and skin absorption; [Sigma-Aldrich MSDS] See m-Phthalodinitrile and Benzonitrile.

Hazard Classes and CategoriesAcute Tox. 3 (60%)

안전 데이터

wgk: 3
rtecs: AL9325000
ridadr: 3276
HS 번호: 29269090
risk_code: 22-23/24/25-36/37/38-20/21/22
hazard_code: Xn,T
safety_code: 36/37-45-22-36-26
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

UsesUsed to make fine chemicals; [ExPub: ECHA REACH Registrations]

응용 분야 · 1건

용도(3,4-Dimethoxyphenyl)acetonitrile has been used in the synthesis of (Z)-3-(benzo[b]thiophen-2-yl)-2-(3,4-dimethoxyphenyl)acrylonitrile. It has also been used in the preparation of modified diterpene (±) nimbidiol which relies on a sulfenium ion promoted polyene cyclization.