CAS 53234-55-2 5-Cyanopyridine-2-carboxylic acid (HCID 12400734)

기본 정보

CAS: 53234-55-2
표준 SMILES: N#Cc1ccc(C(=O)O)nc1
InChIKey: HRLVPHGCEGTVLK-UHFFFAOYSA-N
분자식: C7H4N2O2
평균 분자량: 148.12 g/mol
단동위원소 질량: 148.02727737

이름 및 식별자

우선 이름: 5-Cyanopyridine-2-carboxylic acid
IUPAC: 5-cyanopyridine-2-carboxylic acid
영어명: 5-Cyanopyridine-2-carboxylic acid
분자식: C7H4N2O2
분자량: 148.12

이름 및 동의어

53234-55-25-cyanopicolinic acid5-cyanopyridine-2-carboxylic acidDTXSID20496466RefChem:535083DTXCID20447276684-461-95-cyano-2-pyridinecarboxylic acidMFCD091527755-cyano-pyridine-2-carboxylic acid5-cyano-2-picolinic acidSCHEMBL287315

이름 더 보기

5-Cyanopicoliniic Acid5-Cyano-2-pyridinecarboxylic aci5-cyano-2-pyridincarboxylic acid5-Cyano-pyridin-2-carboxylic acid5-Cyanopyridine-2-carboxylic acid 97%2-Pyridinecarboxylicacid,5-cyano-(9CI)

CK2603AKOS005071871CS-W016339AB49711BB-06115-Cyanopyridine-2-carboxylic acid, 97%Z11482822902-PYRIDINECARBOXYLIC ACID, 5-CYANO-

데이터베이스 식별자

CAS: 53234-55-2
PubChem CID: 12400734
DTXSID: DTXSID20496466
EC Number: 684-461-9
Nikkaji: J3.355.917H

물성

구조 계산 물성

XLogP: 0.4
극성 표면적: 74 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 206

물리화학적 성질

녹는점: 212 · 212-214℃
끓는 점: 370.7 · 370.7±27.0 °C(Predicted)
밀도: 1.42 · 1.42±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 2.98 · 2.98±0.10(Predicted)
물리적 상태: solid
수용성: 물에 난용성.(0.26 g/L) (25°C),
InChI: 1S/C7H4N2O2/c8-3-5-1-2-6(7(10)11)9-4-5/h1-2,4H,(H,10,11)
InChIKey: HRLVPHGCEGTVLK-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc(cn1)C#N

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 2.4% (1 of 42) of reports.

Danger

H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (97.6%)

안전 데이터

wgk: 3
ridadr: UN 2811 6.1 / PGIII
HS 번호: 2933399990
risk_code: 25
hazard_code: T
safety_code: 45
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 3 Oral
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects