(4-Chloro-3-methylphenyl)boronic acid

HCID 3786632

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 161950-10-3
표준 SMILES: Cc1cc(B(O)O)ccc1Cl
InChIKey: UZDPQDBLCJDUAX-UHFFFAOYSA-N
분자식: C7H8BClO2
평균 분자량: 170.4 g/mol
단동위원소 질량: 170.03058758

이름 및 식별자

우선 이름: (4-Chloro-3-methylphenyl)boronic acid
IUPAC: (4-chloro-3-methylphenyl)boronic acid
영어명: 4-CHLORO-M-TOLUENEBORONIC ACID
분자식: C7H8BClO2
분자량: 170.4

이름 및 동의어

(4-chloro-3-methylphenyl)boronic acidRefChem:402630681-357-54-CHLORO-3-METHYLPHENYLBORONIC ACID161950-10-34-Chloro-3-methylbenzeneboronic acidMFCD02683104BORONIC ACID, B-(4-CHLORO-3-METHYLPHENYL)-4-chloro-3-methylphenyl boronic acid4-chloro-3-methylphenyl-boronic acidAKOS004116115AB12318

이름 더 보기

AKOS BRN-02304-Chloro-M-TolueneboronicAci4-Chloro-3-Methylphenylboronic4-Chloro-3-Tolueneboronic Acid4-CHLORO-M-TOLUENEBORONIC ACID4-Chloro-3-Methylbenzeneboronic4-CHLORO-3-METHYLPHENYLBORONOC ACID

AC-25594B-(4-chloro-3-methylphenyl)-boronic acidEN300-1699967(4-chloro-3-methyl-phenyl)boronic AcidBoronic acid, (4-chloro-3-methylphenyl)-4-Chloro-3-methylphenylboronicAcid4-CHLORO-M-TOLYLBORONIC ACIDSCHEMBL177405

데이터베이스 식별자

CAS: 161950-10-3
PubChem CID: 3786632
DTXSID: DTXSID80396392
ChEMBL: CHEMBL3236890
EC Number: 681-357-5

물성

구조 계산 물성

극성 표면적: 40.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 132

물리화학적 성질

녹는점: 238 · 238-242°C
끓는 점: 317.5 · 317.5±52.0 °C(Predicted)
밀도: 1.26 · 1.26±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 8.44 · 8.44±0.10(Predicted)
색상: 흰색에서 거의 흰색
InChI: 1S/C7H8BClO3/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,10-11H,1H3
InChIKey: DZNNRXURZJLARZ-UHFFFAOYSA-N
SMILES: COc1cc(ccc1Cl)B(O)O

화학적 성질

off-white powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.