3,4,5-Trimethoxybenzeneboronic acid

HCID 2734390CAS 182163-96-8

기본 정보

표준 SMILES: COc1cc(B(O)O)cc(OC)c1OC
InChIKey: RULQUTYJXDLRFL-UHFFFAOYSA-N
분자식: C9H13BO5
평균 분자량: 212.01 g/mol
단동위원소 질량: 212.08560392

이름 및 식별자

우선 이름: 3,4,5-Trimethoxybenzeneboronic acid
IUPAC: (3,4,5-trimethoxyphenyl)boronic acid
영어명: 3,4,5-Trimethoxyphenylboronic acid
분자식: C9H13BO5
분자량: 212.01

이름 및 동의어

3,4,5-trimethoxybenzeneboronic acidRefChem:485771639-393-43,4,5-Trimethoxyphenylboronic acid182163-96-8(3,4,5-trimethoxyphenyl)boronic AcidMFCD01075676Boronic acid, B-(3,4,5-trimethoxyphenyl)-Boronic acid, (3,4,5-trimethoxyphenyl)-3,4,5-trimethoxyphenyl boronic acidSCHEMBL24433DTXSID40370279

이름 더 보기

AKOS BRN-0140RARECHEM AH PB 00503,4,5-Trimethoxyphenylboronic A3,4,5-Trimethoxyphenylboronic aci3,4,5-Trimethoxylphenylboronic acid3,4,5-Dimethoxy benzeneboronic acid3,4,5-Trimethoxyphenylboronic acid,97%3,4,5-Trimethoxyphenylboronic acid ,98%

3,4,5-trimethoxy phenylboronic acid3,4,5-trimethoxyphenyl-boronic acid(3,4,5-trimethoxy)phenylboronic acid3,4,5-Trimethoxy phenyl boronic acid3,4,5-Trimethoxy-phenyl boronic acid3,4,5-Trimethoxybenzene boronic acidAKOS0041165533,4,5-Trimethoxy-benzene boronic acid

데이터베이스 식별자

CAS: 182163-96-8
PubChem CID: 2734390
DTXSID: DTXSID40370279
EC Number: 639-393-4
Nikkaji: J1.686.254A

물성

구조 계산 물성

극성 표면적: 68.2 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 4
무거운 원자 수: 15
형식 전하: 0
복잡도: 175

물리화학적 성질

녹는점: 230 °C · >230 °C (lit.)
끓는 점: 370.6 · 370.6±52.0 °C(Predicted)
밀도: 1.21 · 1.21±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
산도 계수 (pKa): 8.03 · 8.03±0.11(Predicted)
물리적 상태: powder to crystal
색상: White to Orange to Green
BRN: 8205051 · 8205051
InChI: 1S/C9H13BO5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5,11-12H,1-3H3
InChIKey: RULQUTYJXDLRFL-UHFFFAOYSA-N
SMILES: COc1cc(cc(OC)c1OC)B(O)O

화학적 성질

Beige crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.