기본 정보
- 표준 SMILES
OC(Cn1ccnc1)c1ccc(Cl)cc1Cl- InChIKey
UKVLTPAGJIYSGN-UHFFFAOYSA-N- 분자식
- C11H10Cl2N2O
- 평균 분자량
- 257.11 g/mol
- 단동위원소 질량
- 256.0170183
이름 및 식별자
- 우선 이름
- (+-)-alpha-(2,4-Dichlorophenyl)-1H-imidazole-1-ethanol
- IUPAC
- 1-(2,4-dichlorophenyl)-2-imidazol-1-ylethanol
- 영어명
- alpha-(2,4-Dichlorophenyl)-1H-imidazole-1-ethanol
- 분자식
- C11H10Cl2N2O
- 분자량
- 257.12
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
24155-42-8- PubChem CID
- 32238
- DTXSID
DTXSID3074737- ChEMBL
CHEMBL1327- UNII
- CP4AM80T68
- EC Number
- 246-042-5
- Nikkaji
- J86.829I
물성
구조 계산 물성
- XLogP
- 2.6
- 극성 표면적
- 38.1 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 16
- 형식 전하
- 0
- 복잡도
- 230
물리화학적 성질
- 녹는점
- 134 · 134-138 °C
- 끓는 점
- 468.5 · 468.5±45.0 °C(Predicted)
- 밀도
- 1.4133 · 1.4133 (rough estimate)
- 증기압
- 0 Pa · 0Pa at 20℃
- 굴절률
- 1.55 · 1.5500 (estimate)
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 12.25 · 12.25±0.20(Predicted)
- 물리적 상태
- solid
- 색상
- 흰색에서 연한 노란색
- 수용성
- 1300 g/L · 1300g/L(20℃)
- InChI
- 1S/C11H10Cl2N2O/c12-8-1-2-9(10(13)5-8)11(16)6-15-4-3-14-7-15/h1-5,7,11,16H,6H2
- InChIKey
- UKVLTPAGJIYSGN-UHFFFAOYSA-N
- SMILES
- OC(Cn1ccnc1)c2ccc(Cl)cc2Cl
- LogP
- 2.31 at · 2.31 at 20℃
- EPA
- 1 H-Imidazole-1-ethanol, · 1H-Imidazole-1-ethanol, ?-(2,4-dichlorophenyl)- (24155-42-8)
화학적 성질
cream-coloured to beige powder
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (81%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (15.5%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (17.2%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (39.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (15.5%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (15.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation];H371 (15.5%): May cause damage to organs [Warning Specific target organ toxicity, single exposure];H400 (17.2%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard];H411 (19%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P308+P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 58 reports by companies from 8 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
규제 정보
안전 데이터
- wgk
- 3
- rtecs
- NI5485000
- HS 번호
- 2933290000
- risk_code
- 22-36/37/38
- hazard_code
- Xn,Xi
- safety_code
- 38-28B-36-26
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
응용 분야
용도Intermediate in the preparation of Miconazole. An impurity in the synthesis of Fenticonazole. An impurity in the synthesis of Ketoconazole.
상·하류 제품 정보
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하류 제품
공급사50 곳
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