CAS 99769-19-4 3-(Methoxycarbonyl)benzeneboronic acid (HCID 2734714)

기본 정보

CAS: 99769-19-4
표준 SMILES: COC(=O)c1cccc(B(O)O)c1
InChIKey: ALTLCJHSJMGSLT-UHFFFAOYSA-N
분자식: C8H9BO4
평균 분자량: 179.97 g/mol
단동위원소 질량: 180.0593889

이름 및 식별자

우선 이름: 3-(Methoxycarbonyl)benzeneboronic acid
IUPAC: (3-methoxycarbonylphenyl)boronic acid
현지명: 3-메톡시카르보닐페닐보론산
영어명: 3-Methoxycarbonylphenylboronic acid
분자식: C8H9BO4
분자량: 179.97

이름 및 동의어

3-(Methoxycarbonyl)benzeneboronic AcidRefChem:495386671-671-03-Methoxycarbonylphenylboronic acid99769-19-43-(Methoxycarbonyl)phenylboronic acid(3-methoxycarbonylphenyl)boronic acidMethyl 3-boronobenzoate(3-(methoxycarbonyl)phenyl)boronic acid[3-(methoxycarbonyl)phenyl]boronic acidMFCD02093046SCHEMBL20989

이름 더 보기

3-메톡시카르보닐페닐보론산AKOS BRN-01253-Methoxycarbonylphe2-Methoxybutan-1-amine3-Carbomethoxybenzeneboronic acid3-Methoxycarbonylphenylboronic aci(3-carbomethoxyphenyl)boronic acid3-METHOXYCARBONYLPHENYLBARONIC ACID3-Boronobenzoic Acid 1-Methyl Ester

methyl 3-(dihydroxyboranyl)benzoatem-(methoxycarbonyl)phenylboronic acid3-methoxycarbonyl phenyl boronic acid3-(methoxycarbonyl) phenylboronic acidAB10721[3-(methoxycarbonyl)]phenylboronic acidM19063-carbomethoxy-phenylboronic acid

데이터베이스 식별자

CAS: 99769-19-4
PubChem CID: 2734714
DTXSID: DTXSID20370459
EC Number: 671-671-0
Nikkaji: J1.444.694J

물성

구조 계산 물성

극성 표면적: 66.8 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 183

물리화학적 성질

녹는점: 205 · 205-208 °C(lit.)
끓는 점: 359.9 · 359.9±44.0 °C(Predicted)
밀도: 1.25 · 1.25±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
산도 계수 (pKa): 7.74 · 7.74±0.10(Predicted)
물리적 상태: 가루
색상: 흰색에서 황백색까지
수용성: 물과 반응합니다.
InChI: InChI=1S/C8H9BO4/c1-13-8(10)6-3-2-4-7(5-6)9(11)12/h2-5,11-12H,1H3
InChIKey: ALTLCJHSJMGSLT-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=CC(B(O)O)=C1

화학적 성질

White to light yellow crystal powde

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (87.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 8 reports by companies from 4 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (87.5%)

안전 데이터

wgk: 3
HS 번호: 29319090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26-36
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도3-Methoxycarbonylphenylboronic acid can be used in the preparation of substituted pyrazolylpyrimidinamine derivative for use as protein kinase inhibitors and suzuki reaction.