3,4-Dimethoxybenzonitrile (HCID 74842)

이름 및 식별자

우선 이름: 3,4-Dimethoxybenzonitrile
IUPAC: 3,4-dimethoxybenzonitrile
영어명: 2,3-Dimethoxybenzonitrile
분자식: C9H9NO2
분자량: 163.17

이름 및 동의어

3,4-Dimethoxybenzonitrile2024-83-1VeratronitrileDTXSID40942354RefChem:901793DTXCID501326654217-969-24-CyanoveratroleBENZONITRILE, 3,4-DIMETHOXY-MFCD000018023,4-Dimethoxybenzoic acid nitrile3.4-Dimethoxybenzonitrile

이름 더 보기

AKOS B004317O-VERATRONITRILE2-VERATRONITRILE3-CYANOVERATROLEAKOS BBS-00004470LABOTEST-BB LT00159775Vilanterol Impurity 71

3,4-dimethoxy-benzonitrile23024-83-13,4-dimethoxybenzenecarbonitrileNSC27016EINECS 217-969-23,4-dimethyoxybenzonitrile3.4-Dimethoxy-benzonitrileSCHEMBL509522

데이터베이스 식별자

CAS: 2024-83-1、23024-83-1
PubChem CID: 74842
DTXSID: DTXSID40942354
EC Number: 217-969-2
Nikkaji: J126.365J

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 42.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 184

물리화학적 성질

녹는점: 68 · 68-70 °C(lit.)
끓는 점: 290.25 °C · 290.25°C (rough estimate)
밀도: 1.2021 · 1.2021 (rough estimate)
굴절률: 1.53 · 1.5300 (estimate)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됩니다.
물리적 상태: powder to crystal
색상: 흰색에서 밝은 노란색
BRN: 1451651 · 1451651
InChI: 1S/C9H9NO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,1-2H3
InChIKey: OSEQIDSFSBWXRE-UHFFFAOYSA-N
SMILES: COc1ccc(cc1OC)C#N

화학적 성질

white to light yellow crystal powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (97.8%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (97.8%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 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

Hazard Classes and CategoriesAcute Tox. 4 (97.8%)；Acute Tox. 4 (97.8%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (97.8%)；STOT SE 3 (97.8%)

안전 데이터

wgk: 3
rtecs: DI4355000
ridadr: 3276
HS 번호: 2926907090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,T,Xi
safety_code: 26-36
포장분류: III
위험 등급: 6.1
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도3,4-Dimethoxybenzonitrile is used as an organic chemical synthesis intermediate.

제조 방법 · 1건

Veratraldoxime(88–89 g, 0.45 mol) was combined with acetic anhydride (100 g) in a 300-mL round-bottomed flask equipped with a ground-glass air condenser, and the mixture was cautiously heated. A vigorous reaction took place, at which point the flame (heating by oil bath; the author) was removed. After the reaction had subsided, the solution was gently refluxed for 2 h and then carefully poured, with stirring, into cold water (300 mL). Stirring was continued, and on cooling the nitrile separated as small, almost colorless crystals; these were collected by filtration and dried in air. The veratronitrile thus obtained was quite pure; yield 57–62 g (72–76%); mp 66–67 C°. 1-Cyanoacenaphthene 1403 can be synthesized from its carbaldoxime by dehydration with acetic anhydride in 87% yield. Whereas acetic anhydride usually serves as the solvent as well as the reactant, this procedure is performed in n-octane.