1-하이드록시벤조트리아졸수화물

1-Hydroxybenzotriazole hydrate

HCID 2796029CAS 123333-53-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O.On1nnc2ccccc21
InChIKey: PJUPKRYGDFTMTM-UHFFFAOYSA-N
분자식: C6H7N3O2
평균 분자량: 153.14 g/mol
단동위원소 질량: 153.05382646

이름 및 식별자

우선 이름: 1-Hydroxybenzotriazole hydrate
IUPAC: 1-hydroxybenzotriazole;hydrate
영어명: 1-Hydroxybenzotriazole hydrate
분자식: C6H7N3O2
분자량: 153.14

이름 및 동의어

1-Hydroxybenzotriazole hydrate123333-53-91-hydroxybenzotriazole monohydrate1H-Benzotriazole, 1-hydroxy-, monohydrateUNII-S72K7GY45FS72K7GY45F1-Hydroxy-1H-benzotriazole monohydrate [MI]1H-Benzotriazole, 1-hydroxy-, hydrate (1:1)1-hydroxy-1H-benzotriazole monohydrate1H-Benzotriazole, 1-hydroxy-, hydrateRefChem:76021602-929-2

이름 더 보기

HOBT H2OHOBT.H20HOBT MONOHYDRATE1-Hydroxybenzotriazole HydratN-HYDROXYBENZOTRIAZOLE HYDRATEN-HYDROXYBENZOTRIAZOLE MONOHYDRATE1-Hydroxy-1H-benzotriazole Hydrate

806-689-180029-43-21h-1,2,3-benzotriazol-1-ol hydrate1-hydroxybenzotriazole;hydrateHOBt Hydrate1h-benzo[d][1,2,3]triazol-1-ol hydrate1-HydroxybenzotriazolehydrateMFCD00065690

데이터베이스 식별자

CAS: 123333-53-9、80029-43-2
PubChem CID: 2796029
DTXSID: DTXSID30924462
UNII: S72K7GY45F
EC Number: 602-929-2、806-689-1

물성

구조 계산 물성

극성 표면적: 51.9 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 0
무거운 원자 수: 11
형식 전하: 0
복잡도: 130

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Triazoles

물리화학적 성질

녹는점: 155 · 155-158 °C(lit.)
끓는 점: 248.8 °C · 248.8°C (rough estimate)
밀도: 1.065 g/cm · 1.065 g/cm
굴절률: 1.691 · 1.6910 (estimate)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: 100 mg/mL, · DMF: 100mg/mL, 투명
물리적 상태: 고체
색상: 흰색에서 황백색까지
수용성: 약간 용해됨
BRN: 4515 · 4515
안정성: 흡습성
주요 응용: 펩타이드 합성
InChI: InChI=1S/C6H5N3O.H2O/c10-9-6-4-2-1-3-5(6)7-8-9;/h1-4,10H;1H2
InChIKey: PJUPKRYGDFTMTM-UHFFFAOYSA-N
SMILES: ON1N=NC2C=CC=CC1=2.O

화학적 성질

White to off-white powder

안전 및 규제

GHS 분류

GHS Classification · 6건

Danger

H203: (Deleted) Explosive; fire, blast or projection hazard [Danger Explosives]

P210, P230, P240, P250, P280, P370+P380, P372, P373, P401, and P501 (click each P-code to see the statement)

Danger

H203 (49.2%): (Deleted) Explosive; fire, blast or projection hazard [Danger Explosives]

P210, P230, P240, P241, P250, P280, P370+P378, P370+P380, P372, P373, P401, and P501 (click each P-code to see the statement)

유해성 정보

Regulatory Information1-Hydroxybenzotriazole hydrate: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay explode on heating; [Merck Index] See 1-Hydroxybenzotriazole.

Hazard Classes and Categories · 4건

Expl. 1.3 (49.2%)

Expl. 1.3 (50%)

Explosive - division 1.3

Expl. 1.3

안전 데이터

wgk: -
ridadr: UN 3474 (1-HYDROXYBENZOTRIAZOLE MONOHYDRATE)
HS 번호: 29339980
risk_code: 5-11-R5-R11-44-1
hazard_code: F
safety_code: 15-16-35-7/9-33-S7/9-S33-S16-60-37-26
포장분류: I
위험 등급: 4.1
F 고인화성물질: 4.10-8
위험 참고 사항: Highly Flammable
Hazard Classifications: Aquatic Chronic 3Desen. Expl. 2Eye Irrit. 2
스토리지 클래스: 4.1A - Other explosive hazardous materials

화학 및 산업

용도 및 제조

UsesUsed as a reagent in synthetic organic chemistry; [Merck Index]

응용 분야 · 2건

용도1-Hydroxybenzotriazole hydrate can be used as a condensation reagent to prepare: Poly-γ-glutamic acid methyl ester from a dimer of γ-glutamic acid. Oxadiazoles via cyclo condensation of amidoximes with trifluoroacetic anhydride or benzoic acid derivatives.

일반 설명1-Hydroxybenzotriazole is a coupling reagent used to synthesize amides by the condensation reaction between the activated ester/acid and the amino group of protected amino acids. It is also used as a racemization suppressor during peptide synthesis.