2-하이드록시-5-METHOXY-3-니트로-벤잘데하이드

2-Hydroxy-5-methoxy-3-nitrobenzaldehyde

HCID 522218CAS 34549-69-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1cc(C=O)c(O)c([N+](=O)[O-])c1
InChIKey: CCHTVTHOPTTYSY-UHFFFAOYSA-N
분자식: C8H7NO5
평균 분자량: 197.14 g/mol
단동위원소 질량: 197.03242232

이름 및 식별자

우선 이름: 2-Hydroxy-5-methoxy-3-nitrobenzaldehyde
IUPAC: 2-hydroxy-5-methoxy-3-nitrobenzaldehyde
현지명: 2-하이드록시-5-METHOXY-3-니트로-벤잘데하이드
영어명: 2-HYDROXY-5-METHOXY-3-NITRO-BENZALDEHYDE
분자식: C8H7NO5
분자량: 197.14

이름 및 동의어

2-Hydroxy-5-methoxy-3-nitrobenzaldehyde34549-69-42-Hydroxy-5-methoxy-3-nitro-benzaldehyde5-Methoxy-3-nitrosalicylaldehydeMFCD000166402-hydroxy-3-nitro-5-methoxybenzaldehyde3-nitro-5-methoxysalicylaldehydeBenzaldehyde, 2-hydroxy-5-methoxy-3-nitro-Oprea1_105409SCHEMBL4969724SCHEMBL30285913DTXSID50334887

이름 더 보기

2-하이드록시-5-METHOXY-3-니트로-벤잘데하이드AKOS AU36-M373ASISCHEM D29245AKOS BBS-000082113-NITRO-5-METHOXYSALICYLALDEHYDE 97%5-METHOXY-3-NITROSALICYLALDEHYDE 97%

ALBB-025576SBB043868STK386202AKOS000274443FH70278FS-6237DB-021187CS-0313565

데이터베이스 식별자

CAS: 34549-69-4
PubChem CID: 522218
DTXSID: DTXSID50334887
EC Number: 673-405-9
Nikkaji: J1.095.259J

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 92.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 226

물리화학적 성질

녹는점: 129 · 129-134°C
끓는 점: 303.1 · 303.1±42.0 °C(Predicted)
밀도: 1.456 · 1.456±0.06 g/cm3(Predicted)
산도 계수 (pKa): 5.28 · 5.28±0.38(Predicted)
물리적 상태: powder
InChI: 1S/C8H7NO5/c1-14-6-2-5(4-10)8(11)7(3-6)9(12)13/h2-4,11H,1H3
InChIKey: CCHTVTHOPTTYSY-UHFFFAOYSA-N
SMILES: COc1cc(C=O)c(O)c(c1)[N+]([O-])=O

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H301 (97.4%): Toxic if swallowed [Danger Acute toxicity, oral]；H317 (97.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P264, P270, P272, P280, P301+P316, P302+P352, P321, P330, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 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

Hazard Classes and CategoriesAcute Tox. 3 (97.4%)；Skin Sens. 1 (97.4%)

안전 데이터

wgk: 3
ridadr: UN 2811 6.1 / PGIII
risk_code: 25-43
hazard_code: T
safety_code: 36/37-45
위험 등급: 6.1
Hazard Classifications: Acute Tox. 3 OralSkin Sens. 1
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야

용도2-Hydroxy-5-methoxy-3-nitrobenzaldehyde is used in preparation of pyrimidine derivatives as VEGF receptor tyrosine kinase inhibitors useful in the treatment of cancer.