기본 정보
- CAS
80500-27-2- 표준 SMILES
Cc1ccc(B(O)O)cc1[N+](=O)[O-]- InChIKey
OASVXBRTNVFKFS-UHFFFAOYSA-N- 분자식
- C7H8BNO4
- 평균 분자량
- 180.96 g/mol
- 단동위원소 질량
- 181.0546379
이름 및 식별자
- 우선 이름
- 4-Methyl-3-nitrobenzeneboronic acid
- IUPAC
- (4-methyl-3-nitrophenyl)boronic acid
- 영어명
- 4-Methyl-3-nitrophenylboronic acid
- 분자식
- C7H8BNO4
- 분자량
- 180.95
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
80500-27-2- PubChem CID
- 2773515
- DTXSID
DTXSID00378514- EC Number
- 672-692-8
- Nikkaji
- J534.128K
물성
구조 계산 물성
- 극성 표면적
- 86.3 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 193
물리화학적 성질
- 녹는점
- 265 · 265-270 °C (lit.)
- 끓는 점
- 356.7 · 356.7±52.0 °C(Predicted)
- 밀도
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- 용해도
- soluble in Methanol,Acetone
- 물리적 상태
- powder to crystal
- 산도 계수 (pKa)
- 7.19 · 7.19±0.10(Predicted)
- 색상
- White to Light yellow to Light orange
- BRN
- 3279018 · 3279018
- InChI
- 1S/C7H8BNO4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4,10-11H,1H3
- InChIKey
- OASVXBRTNVFKFS-UHFFFAOYSA-N
- SMILES
- Cc1ccc(cc1[N+]([O-])=O)B(O)O
화학적 성질
white to light yellow crystal powder
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 14.3% (1 of 7) of reports.
Warning
H302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (14.3%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (85.7%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (85.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (14.3%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (71.4%): 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, 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 7 reports by companies from 4 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 7 reports by companies.;There are 3 notifications provided by 6 of 7 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
안전 데이터
- wgk
- 3
- HS 번호
- 29319090
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-37
- 위험 등급
- IRRITANT
- 스토리지 클래스
- 13 - Non Combustible Solids
화학 및 산업
응용 분야
용도Reactant for:• ;Preparation of inhibitors of lactate dehydrogenase against cancer cell proliferation1• ;Suzuki-Miyaura coupling reactions2,3• ;Preparation of imidazothiazoles as iodide efflux inhibitors in thyrocytes4
공급사90 곳
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