벤조푸록산-5-카르복실산

5-Carboxy-2,1,3-benzoxadiazol-1-ium-1-olate

HCID 335281CAS 6086-24-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1ccc2c(c1)no[n+]2[O-]
InChIKey: AXRCJZJVVZUOHN-UHFFFAOYSA-N
분자식: C7H4N2O4
평균 분자량: 180.12 g/mol
단동위원소 질량: 180.01710661

이름 및 식별자

우선 이름: 5-Carboxy-2,1,3-benzoxadiazol-1-ium-1-olate
IUPAC: 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylic acid
현지명: 벤조푸록산-5-카르복실산
영어명: Benzofuroxan-5-carboxylic acid
분자식: C7H4N2O4
분자량: 180.12

이름 및 동의어

6086-24-45-Carboxy-2,1,3-benzoxadiazol-1-ium-1-olateBenzofuroxan-5-carboxylic acid1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylic acidCHEMBL2270111NSC 3437482,1,3-Benzoxadiazole-5-carboxylic acid N-oxide1-hydroxybenzo[c]1,2,5-oxadiazole-5-carboxylic acidChemDiv3_001931SCHEMBL548486DTXSID90319330AXRCJZJVVZUOHN-UHFFFAOYSA-N

이름 더 보기

벤조푸록산-5-카르복실산AKOS BB-7018BUTTPARK 88\04-075-CARBOXYBENZOFURAZAN-1-OXIDE1-OXY-BENZO(1,2,5)OXADIAZOLE-5-CARBOXYLIC ACID2,1,3-Benzoxadiazole-5-carboxylic acid, 1-oxide2-[[5-[[2-oxo-2-(1-piperidinyl)ethyl]thio]-1,2,4-thiadiazol-3-yl]thio]-1-(1-piperidinyl)ethanone

HMS1478H17BDBM50498398MFCD00068056NSC343748SBB028495STK763146AKOS001630500NSC-343748

데이터베이스 식별자

CAS: 6086-24-4
PubChem CID: 335281
DTXSID: DTXSID90319330
ChEMBL: CHEMBL2270111
EC Number: 676-653-6

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 88.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 223

물리화학적 성질

녹는점: 125 · 125-131°C
끓는 점: 420.1 · 420.1±37.0 °C(Predicted)
밀도: 1.76 · 1.76±0.1 g/cm3(Predicted)
산도 계수 (pKa): 1.97 · 1.97±0.30(Predicted)
BRN: 612513 · 612513

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.