1,2,3-트리아졸-4-카르복실산

4-Carboxy-1,2,3-triazole

HCID 140120

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 16681-70-2
표준 SMILES: O=C(O)c1cn[nH]n1
InChIKey: GTODOEDLCNTSLG-UHFFFAOYSA-N
분자식: C3H3N3O2
평균 분자량: 113.076 g/mol
단동위원소 질량: 113.02252634

이름 및 식별자

우선 이름: 4-Carboxy-1,2,3-triazole
IUPAC: 2H-1,2,3-Triazole-4-carboxylic acid
현지명: 1,2,3-트리아졸-4-카르복실산
영어명: 1,2,3-TRIAZOLE-4-CARBOXYLIC ACID
분자식: C3H3N3O2
분자량: 113.07

이름 및 동의어

1,2,3-트리아졸-4-카르복실산1H-1,2,3-TRIAZOLE-4-CARBOXYLIC ACID1H-1,2,3-Triazole-5-carboxylic acidSKL571Fluorescein Impurity 85-Carboxy-1,2,3-triazole2H-triazole-4-carboxylic acid1,2,3-TRIAZOLE-5-CARBOXYLIC ACID1,2,3-TRIAZOLE-4-CARBOXYLIC ACID1H-1,2,3-Triazol-5-carboxylic acid3H-[1,2,3]TRIAZOLE-4-CARBOXYLIC ACID

데이터베이스 식별자

CAS: 16681-70-2
PubChem CID: 140120
DTXSID: DTXSID80168192
EC Number: 689-203-9
Nikkaji: J2.822.812K

물성

구조 계산 물성

XLogP: -0.5
극성 표면적: 78.9 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 8
형식 전하: 0
복잡도: 105

물리화학적 성질

녹는점: 213 °C · 213 °C(Solv: water (7732-18-5))
끓는 점: 446.2 · 446.2±18.0 °C(Predicted)
밀도: 1.694 · 1.694±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
물리적 상태: solid
산도 계수 (pKa): 1 · pK1:3.22;pK2:8.73 (25°C)
InChI: 1S/C3H3N3O2/c7-3(8)2-1-4-6-5-2/h1H,(H,7,8)(H,4,5,6)
InChIKey: GTODOEDLCNTSLG-UHFFFAOYSA-N
SMILES: OC(=O)c1c[nH]nn1

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (25%): 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 (75%): 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 4 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.