4-(1H-테트라졸-5-일)벤잘데하이드

4-(1H-1,2,3,4-tetrazol-5-yl)benzaldehyde

HCID 2760606

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 74815-22-8
표준 SMILES: O=Cc1ccc(-c2nn[nH]n2)cc1
InChIKey: SRGPTCYCHZMFOR-UHFFFAOYSA-N
분자식: C8H6N4O
평균 분자량: 174.16 g/mol
단동위원소 질량: 174.05416083

이름 및 식별자

우선 이름: 4-(1H-1,2,3,4-tetrazol-5-yl)benzaldehyde
IUPAC: 4-(2H-tetrazol-5-yl)benzaldehyde
현지명: 4-(1H-테트라졸-5-일)벤잘데하이드
영어명: 4-(1H-Tetrazol-5-yl)benzaldehyde
분자식: C8H6N4O
분자량: 174.16

이름 및 동의어

4-(1H-1,2,3,4-Tetrazol-5-Yl)BenzaldehydeRefChem:510439673-369-474815-22-84-(1H-Tetrazol-5-yl)Benzaldehyde4-(2H-tetrazol-5-yl)benzaldehyde4-(2H-Tetrazol-5-yl)-benzaldehyde4-(2H-1,2,3,4-tetrazol-5-yl)benzaldehydeMFCD01311033CHEMBL39105454-(1H-1,2,3,4-tetraazol-5-yl)benzaldehydeBenzaldehyde, 4-(1H-tetrazol-5-yl)-

이름 더 보기

4-(1H-테트라졸-5-일)벤잘데하이드4-(5-TETRAZOLYL)-BENZALDEHYDE4 - (1H tetrazolyl) benzaldehyde4-(1H-Tetraazol-5-yl)benzaldehydeBenzaldehyde, 4-(2H-tetrazol-5-yl)-

SCHEMBL5917SCHEMBL3604134-(Tetrazol-5-yl)-benzaldehyde4-(Tetrtazole-5-yl)benzaldehydeDTXSID90375259SRGPTCYCHZMFOR-UHFFFAOYSA-N4-(tetra-zol-5-yl)-benzaldehydeALBB-000092

데이터베이스 식별자

CAS: 74815-22-8
PubChem CID: 2760606
DTXSID: DTXSID90375259
ChEMBL: CHEMBL3910545
EC Number: 673-369-4
Nikkaji: J1.303.393E

물성

구조 계산 물성

XLogP: 0.6
극성 표면적: 71.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 179

물리화학적 성질

녹는점: 182 · 182-184 °C
끓는 점: 409 · 409.0±47.0 °C(Predicted)
밀도: 1.4 · 1.400±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: solid
산도 계수 (pKa): 3.78 · 3.78±0.10(Predicted)
InChI: 1S/C8H6N4O/c13-5-6-1-3-7(4-2-6)8-9-11-12-10-8/h1-5H,(H,9,10,11,12)
InChIKey: SRGPTCYCHZMFOR-UHFFFAOYSA-N

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；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, 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 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.