2-(Methoxymethyl)benzeneboronic acid

HCID 3759408CAS 126617-98-9

기본 정보

표준 SMILES: COCc1ccccc1B(O)O
InChIKey: JHPPAFXQJZJGEP-UHFFFAOYSA-N
분자식: C8H11BO3
평균 분자량: 165.98 g/mol
단동위원소 질량: 166.08012461

이름 및 식별자

우선 이름: 2-(Methoxymethyl)benzeneboronic acid
IUPAC: [2-(methoxymethyl)phenyl]boronic acid
영어명: 2-Methoxymethylphenylboronic acid
분자식: C8H11BO3
분자량: 165.98

이름 및 동의어

2-(Methoxymethyl)benzeneboronic acidRefChem:461226805-602-4126617-98-92-Methoxymethylphenylboronic acid(2-(METHOXYMETHYL)PHENYL)BORONIC ACID2-Methoxymethylbenzeneboronic acid2-(Methoxymethyl)phenylboronic acid[2-(methoxymethyl)phenyl]boronic AcidMFCD034121102-Methoxymethylphebylboronic acidBoronic acid, [2-(methoxymethyl)phenyl]-

이름 더 보기

AKOS BRN-02112-(Methoxymethyl)Phenylboronic2-Methoxymethylphenylboronicaci2-methoxymethyl phenylboric acidBoronic acid, B-[2-(methoxymethyl)phenyl]-Boronicacid, [2-(methoxymethyl)phenyl]- (9CI)BORONICACID, [2-(METHOXYMETHYL)PHENYL]- (9CI)

2-Methoxymethyl phenylboronic acid2-(Methoxymethyl)benzeneboroSCHEMBL520432SCHEMBL29504613DTXSID003960312-methoxymethyl-phenylboronic acidJHPPAFXQJZJGEP-UHFFFAOYSA-N(2-methoxymethylphenyl)boronic acid

데이터베이스 식별자

CAS: 126617-98-9
PubChem CID: 3759408
DTXSID: DTXSID00396031
EC Number: 805-602-4
Nikkaji: J3.245.874B

물성

구조 계산 물성

극성 표면적: 49.7 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 129

물리화학적 성질

끓는 점: 309.8 · 309.8±44.0 °C(Predicted)
밀도: 1.13 · 1.13±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: 고체
산도 계수 (pKa): 8.5 · 8.50±0.58(Predicted)
색상: 하얀색
수용성: 물에 약간 용해됩니다.

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.