기본 정보
- 표준 SMILES
Cc1nn(-c2ccccc2)c(C)c1C=O- InChIKey
VOMRTQQGXWPTJK-UHFFFAOYSA-N- 분자식
- C12H12N2O
- 평균 분자량
- 200.24 g/mol
- 단동위원소 질량
- 200.09496301
이름 및 식별자
- 우선 이름
- 1H-Pyrazole-4-carboxaldehyde, 3,5-dimethyl-1-phenyl-
- IUPAC
- 3,5-dimethyl-1-phenylpyrazole-4-carbaldehyde
- 현지명
- 3,5-디메틸-1-페닐-1H-피라졸-4-카르발데하이드
- 영어명
- 3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBALDEHYDE
- 분자식
- C12H12N2O
- 분자량
- 200.24
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
22042-79-1- PubChem CID
- 89179
- DTXSID
DTXSID9066756- ChEMBL
CHEMBL1376252- UNII
- YP9D77F7PY
- EC Number
- 244-750-9
- Nikkaji
- J285.421J
물성
구조 계산 물성
- XLogP
- 2.4
- 극성 표면적
- 34.9 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 226
실험 및 물리화학적 성질
물리화학적 성질
- 녹는점
- 125 · 125-128 °C
- 끓는 점
- 337.96 °C · 337.96°C (rough estimate)
- 밀도
- 1.1131 · 1.1131 (rough estimate)
- 굴절률
- 1.666 · 1.6660 (estimate)
- 저장 조건
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- 용해도
- 메탄올,DMSO에 용해됨
- 산도 계수 (pKa)
- -0.95 · -0.95±0.10(Predicted)
- 물리적 상태
- 고체
- 색상
- 하얀색
- InChI
- InChI=1S/C12H12N2O/c1-9-12(8-15)10(2)14(13-9)11-6-4-3-5-7-11/h3-8H,1-2H3
- InChIKey
- VOMRTQQGXWPTJK-UHFFFAOYSA-N
- SMILES
- N1(C2=CC=CC=C2)C(C)=C(C=O)C(C)=N1
- EPA
- 1 H-Pyrazole-4-carboxaldehyde, · 1H-Pyrazole-4-carboxaldehyde, 3,5-dimethyl-1-phenyl- (22042-79-1)
화학적 성질
beige to buff powder
안전 및 규제
GHS 분류
GHS Classification
Warning
H302+H312+H332 (33.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation];H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (100%): 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 3 reports by companies from 3 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
안전 데이터
- tsca
- TSCA listed
- HS 번호
- 29331990
- risk_code
- 36/37/38-22
- hazard_code
- Xn,Xi
- safety_code
- 36/37/39-26-22
- 위험 등급
- IRRITANT
화학 및 산업
용도 및 제조
응용 분야
용도3,5-Dimethyl-4-formyl-1-phenylpyrazole (cas# 22042-79-1) is a compound useful in organic synthesis.
상·하류 제품 정보
상류 원료
하류 제품
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