(3-Carbamoylphenyl)boronic acid (HCID 2737814)

이름 및 식별자

우선 이름: (3-Carbamoylphenyl)boronic acid
IUPAC: (3-carbamoylphenyl)boronic acid
영어명: 3-Aminocarbonylphenylboronic acid
분자식: C7H8BNO3
분자량: 164.95

이름 및 동의어

(3-carbamoylphenyl)boronic Acid3-carbamoylphenylboronic acidRefChem:400040626-786-03-Aminocarbonylphenylboronic acid351422-73-63-carbamoylbenzeneboronic acidbenzamide-3-boronic acidMFCD034119483-Aminocarbonyphenylboronic acid3-(aminocarbonyl)phenylboronic acidBoronic acid, [3-(aminocarbonyl)phenyl]-

이름 더 보기

3-AminocarbonyL(3-carbamoylphenyl)boronicaci3-(Aminocarbonyl)Phenylboronic3-CARBOXAMIDEPHENYLBORONIC ACID3-AMINOCARBONYLPENYLBORONIC ACIDN-(3-BROMOPHENYL)-2-(2,4,6-TRIC-

SCHEMBL5136(3-carbamoylphenyl)boronicAcid3-carbamoylphenyl boronic acid3-carbamoyl-phenyl boronic acidSCHEMBL300471813-Aminocarbonyiphenylboronic acid(3-carbamoyl phenyl)boronic acidDTXSID90372263

데이터베이스 식별자

CAS: 351422-73-6
PubChem CID: 2737814
DTXSID: DTXSID90372263
EC Number: 626-786-0
Nikkaji: J2.584.586B

물성

구조 계산 물성

극성 표면적: 83.6 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 174

물리화학적 성질

녹는점: 221 · 221-226 °C
끓는 점: 408.1 · 408.1±47.0 °C(Predicted)
밀도: 1.32 · 1.32±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: 메탄올에 용해됨
산도 계수 (pKa): 7.84 · 7.84±0.10(Predicted)
물리적 상태: 고체
색상: 흰색에서 황백색까지
InChI: 1S/C7H8BNO3/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,11-12H,(H2,9,10)
InChIKey: WDGWHKRJEBENCE-UHFFFAOYSA-N
SMILES: NC(=O)c1cccc(c1)B(O)O

화학적 성질

White to brown solid

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 2% (1 of 51) of reports.

Warning

H302 (92.2%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (17.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (17.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (15.7%): 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 51 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 51 reports by companies.；There are 7 notifications provided by 50 of 51 reports by companies with hazard statement code(s).；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 (92.2%)；Skin Irrit. 2 (17.6%)；Eye Irrit. 2A (17.6%)；STOT SE 3 (15.7%)

안전 데이터

wgk: 3
HS 번호: 29310095
risk_code: 22-36/37/38-20/21/22
hazard_code: Xi,Xn
safety_code: 26-36-24/25
위험 등급: IRRITANT
위험 참고 사항: Corrosive
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도Reactant involved in the synthesis of a variety of inhibitors including:• ;Orally active phosphodiesterase 10A inhibitors1• ;Pyrimidine derivatives as TpI2 kinase inhibitors2• ;Peptidomimetic inhibitors of STAT3 protein3Reactant involved in:• ;Oxidative cross-coupling with mercaptoacetylenes4• ;Trifluoromethylation via a Collidine trifluoromethylating agent5• ;Suzuki cross-coupling reactions6