3,5-Dimethoxybenzamide

HCID 72878CAS 17213-58-0

기본 정보

표준 SMILES: COc1cc(OC)cc(C(N)=O)c1
InChIKey: YTLRWVNYANKXOW-UHFFFAOYSA-N
분자식: C9H11NO3
평균 분자량: 181.19 g/mol
단동위원소 질량: 181.07389321

이름 및 식별자

우선 이름: 3,5-Dimethoxybenzamide
IUPAC: 3,5-dimethoxybenzamide
영어명: 3,5-Dimethoxybenzamide
분자식: C9H11NO3
분자량: 181.19

이름 및 동의어

3,5-Dimethoxybenzamide17213-58-0EINECS 241-257-0DTXSID20169209NSC 16615RefChem:486895DTXCID2091700241-257-0MFCD00007987NSC16615Benzamide, 3,5-dimethoxy-Oprea1_549641

이름 더 보기

AKOS 3273,5-DiMethoxybenzaMi3,5-Dimethoxybenzamide >3,5-Dimethoxybenzamide,97%3,5-dimethoxybenzamide 98%

SCHEMBL8947963,5-Dimethoxybenzamide, 97%CHEMBL442942SCHEMBL1465390NSC-16615AKOS000278372FD61760SY049424

데이터베이스 식별자

CAS: 17213-58-0
PubChem CID: 72878
DTXSID: DTXSID20169209
ChEMBL: CHEMBL442942
EC Number: 241-257-0
Nikkaji: J208.372H

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 61.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 172

물리화학적 성질

녹는점: 145 · 145-148 °C (lit.)
끓는 점: 314.29 °C · 314.29°C (rough estimate)
밀도: 1.2375 · 1.2375 (rough estimate)
굴절률: 1.527 · 1.5270 (estimate)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystaline
산도 계수 (pKa): 15.62 · 15.62±0.50(Predicted)
색상: 흰색에서 밝은 노란색
BRN: 2641361 · 2641361
InChI: 1S/C9H11NO3/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H2,10,11)
InChIKey: YTLRWVNYANKXOW-UHFFFAOYSA-N
SMILES: COc1cc(OC)cc(c1)C(N)=O

화학적 성질

white to very slightly yellow powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.5%): 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, 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 40 reports by companies from 3 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 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.5%)

안전 데이터

wgk: 3
HS 번호: 29242990
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 24/25-26
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

개요3,5-Dimethoxybenzamide can be used as a pharmaceutical synthesis intermediate. It can be prepared by reacting 3,5-dimethoxybenzoic acid as a reaction raw material with thionyl chloride to prepare acyl chloride, and then reacting with ammonia water to prepare