3-hydroxy-1,2,3-benzotriazin-4(3H)-one

HCID 73026CAS 28230-32-2

기본 정보

표준 SMILES: O=c1c2ccccc2nnn1O
InChIKey: HJBLUNHMOKFZQX-UHFFFAOYSA-N
분자식: C7H5N3O2
평균 분자량: 163.13 g/mol
단동위원소 질량: 163.0381764

이름 및 식별자

우선 이름: 3-hydroxy-1,2,3-benzotriazin-4(3H)-one
IUPAC: 3-hydroxy-1,2,3-benzotriazin-4-one
영어명: 3-Hydroxy-1,2,3-benzotriazin-4(3H)-one
분자식: C7H5N3O2
분자량: 163.13

이름 및 동의어

28230-32-23-Hydroxy-1,2,3-benzotriazin-4(3H)-one3-hydroxy-1,2,3-benzotriazin-4-one3,4-Dihydro-3-hydroxy-4-oxo-1,2,3-benzotriazineZ5000NB5EL3-HYDROXY-3,4-DIHYDRO-1,2,3-BENZOTRIAZIN-4-ONEEINECS 248-916-1NSC 279266NSC-279266UNII-Z5000NB5ELHJBLUNHMOKFZQX-UHFFFAOYSA-DTXSID10182487

이름 더 보기

HOOBTDHBTDHOBT3-hydroxy-3,4-dihydrobenzotriazine-4-oneODHBTHODHBTHOOBt, DHBTHODHBT (DHBT)3-Hydroxy-1,2,3-ben

3-hydroxy-4-oxo-3,4-dihydro-1,2,3-benzotriazine3-hydroxy-1,2,3-benzotriazine-4(3h)-one3-Hydroxy-3,4-dihydro-4-oxo-1,2,3-benzotriazineRefChem:94057DTXCID20104978248-916-1HJBLUNHMOKFZQX-UHFFFAOYSA-NInChI=1/C7H5N3O2/c11-7-5-3-1-2-4-6(5)8-9-10(7)12/h1-4,12H

데이터베이스 식별자

CAS: 28230-32-2
PubChem CID: 73026
DTXSID: DTXSID10182487
ChEMBL: CHEMBL6152734
UNII: Z5000NB5EL
EC Number: 248-916-1
Nikkaji: J236.202C

물성

구조 계산 물성

XLogP: 0.3
극성 표면적: 65.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 0
무거운 원자 수: 12
형식 전하: 0
복잡도: 229

물리화학적 성질

녹는점: 184 · 184-189°C
끓는 점: 290.19 °C · 290.19°C (rough estimate)
밀도: 1.041 · 1.041(20.0000℃)
굴절률: 20 · n20/D 1.476
인화점: 58 °C · 58 °C
저장 조건: 2 · 2-8°C
용해도: 1 % · Soluble in water or 1% acetic acid
물리적 상태: 가루
산도 계수 (pKa): 7.78 · 7.78±0.20(Predicted)
색상: White to off-white
InChI: InChI=1S/C7H5N3O2/c11-7-5-3-1-2-4-6(5)8-9-10(7)12/h1-4,12H
InChIKey: HJBLUNHMOKFZQX-UHFFFAOYSA-N
SMILES: N1C2=CC=CC=C2C(=O)N(O)N=1

화학적 성질

Slightly yellow crystals

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H201 (97.5%): (Deleted) Explosive; mass explosion hazard [Danger Explosives]

P210, P230, P240, P250, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P380, P372, P373, P401, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.