1H-벤조트리아졸-1-메탄올

1H-Benzotriazole-1-methanol

HCID 224169CAS 28539-02-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: OCn1nnc2ccccc21
InChIKey: MXJIHEXYGRXHGP-UHFFFAOYSA-N
분자식: C7H7N3O
평균 분자량: 149.15 g/mol
단동위원소 질량: 149.05891184

이름 및 식별자

우선 이름: 1H-Benzotriazole-1-methanol
IUPAC: benzotriazol-1-ylmethanol
현지명: 1H-벤조트리아졸-1-메탄올
영어명: 1H-Benzotriazole-1-methanol
분자식: C7H7N3O
분자량: 149.15

이름 및 동의어

1H-Benzotriazole-1-methanol28539-02-81H-1,2,3-benzotriazol-1-ylmethanol1H-1,2,3-Benzotriazole-1-methanolDTXSID10279361RefChem:79738DTXCID30230515628-903-0InChI=1/C7H7N3O/c11-5-10-7-4-2-1-3-6(7)8-9-10/h1-4,11H,5H1-(Hydroxymethyl)benzotriazolebenzotriazol-1-ylmethanol1-Benzotriazolemethanol

이름 더 보기

1H-벤조트리아졸-1-메탄올1-HydroxyMethyl benzotriazoleNSC 12463AKOS 92621AURORA 19841BenzotriazolemethanolBENZOTRIAZOL-1-YL-METHANOL

(1H-benzo[d][1,2,3]triazol-1-yl)methanol(1H-1,2,3-benzotriazol-1-yl)methanol1-(Hydroxymethyl)-1H-benzotriazole1H-benzotriazol-1-ylmethanolMFCD00179118PY5HS4K4B4NSC12463NSC-12463

데이터베이스 식별자

CAS: 28539-02-8
PubChem CID: 224169
DTXSID: DTXSID10279361
UNII: PY5HS4K4B4
EC Number: 628-903-0
Nikkaji: J304.553F

물성

구조 계산 물성

XLogP: 0.6
극성 표면적: 50.9 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 142

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

녹는점: 150 · 150-152 °C (lit.)
끓는 점: 340.2 · 340.2±25.0 °C(Predicted)
밀도: 1.41 · 1.41±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: powder to crystal
산도 계수 (pKa): 12.8 · 12.80±0.10(Predicted)
색상: 흰색에서 거의 흰색
InChI: InChI=1S/C7H7N3O/c11-5-10-7-4-2-1-3-6(7)8-9-10/h1-4,11H,5H2
InChIKey: MXJIHEXYGRXHGP-UHFFFAOYSA-N
SMILES: N1(CO)C2=CC=CC=C2N=N1

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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 2933998090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도Catalyst for:Hydrolysis of phenyl esters of a-furoic acidUsed as:Corrosion inhibitor of iron in aerated acidic mediaReactive oxygen scavengerReactant for:Synthesis of hydroxy-skipped bis-homo-inositols as potential glycosidase inhibitors via Sharpless asymmetric dihydroxylation and substrate-directed anionic hydroxymethylationEnantioselective synthesis of aplysin utilizing a palladium-catalyzed addition of an arylboronic acid to an allenic alcohol, followed by Eschenmoser/Claisen rearrangementSynthesis of substituted dihydroquinoline carboxylic acids as antitumor and HIV-1 integrase inhibitorsGosteli-Claisen rearrangement