기본 정보
- CAS
21962-45-8- 표준 SMILES
COc1cc(C#N)ccc1C=O- InChIKey
ZXENVSJZOHXCKL-UHFFFAOYSA-N- 분자식
- C9H7NO2
- 평균 분자량
- 161.16 g/mol
- 단동위원소 질량
- 161.04767847
이름 및 식별자
- 우선 이름
- 4-Formyl-3-methoxybenzonitrile
- IUPAC
- 4-formyl-3-methoxybenzonitrile
- 영어명
- 4-formyl-3-methoxybenzonitrile
- 분자식
- C9H7NO2
- 분자량
- 161.16
이름 및 동의어
4-formyl-3-methoxybenzonitrile21962-45-8DTXSID20586553RefChem:99057DTXCID70537318804-777-44-CYANO-2-METHOXYBENZALDEHYDE2-methoxy-4-cyanobenzaldehydeMFCD077794914-formyl-3-methoxy-benzonitrile4-Cyaon-2-methoxybenzaldehydeFelodipine Impurity 15
이름 더 보기
Finerenone Impurity 1114-Cyan0-2-methoxybenzaldehyde4-Formyl-3-methoxybenzonitril3-Formyl-3-methoxybenzonitrilePara-tert-Butyl Benzene Sulfonamide
P4AT7MN65NSCHEMBL1398327SCHEMBL29955071Benzonitrile, 4-formyl-3-methoxy-CL8346Terephthalaldehydonitrile, 3-methoxy-AKOS006228725CS-W018926
데이터베이스 식별자
- CAS
21962-45-8- PubChem CID
- 16659251
- DTXSID
DTXSID20586553- UNII
- P4AT7MN65N
- EC Number
- 804-777-4
- Nikkaji
- J3.761.493I
물성
구조 계산 물성
- XLogP
- 1.3
- 극성 표면적
- 50.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 206
물리화학적 성질
- 녹는점
- 109 · 109-111℃
- 끓는 점
- 318 ℃ · 318℃
- 밀도
- 1.18 · 1.18
- 증기압
- 0.003 · 0.003-2.3Pa at 20-80℃
- 인화점
- 138 ℃ · 138℃
- 저장 조건
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- InChI
- InChI=1S/C9H7NO2/c1-12-9-4-7(5-10)2-3-8(9)6-11/h2-4,6H,1H3
- InChIKey
- ZXENVSJZOHXCKL-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC=C(C=O)C(OC)=C1
- LogP
- 1.42 at · 1.42 at 20℃ and pH7
안전 및 규제
GHS 분류
GHS Classification
Warning
H302+H312+H332 (16.7%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (16.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (16.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H412 (50%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P261, P264, P264+P265, P270, P271, P273, 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 6 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
Regulatory InformationStatus: Active Update: 14-09-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/5584
Hazard Classes and CategoriesAcute Tox. 4 (16.7%)；Acute Tox. 4 (16.7%)；Skin Irrit. 2 (50%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (16.7%)；STOT SE 3 (50%)；Aquatic Chronic 3 (50%)
규제 정보
Regulatory InformationStatus: Active Update: 14-09-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/5584
화학 및 산업
응용 분야
용도4-formyl-3-methoxybenzonitrile is a Finerenone intermediate compound. Finerenone is a non-steroidal salicorticosteroid receptor antagonist used to reduce the risk of serious kidney and heart problems in patients with chronic kidney disease associated with type 2 diabetes.
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