4-(5-메틸-1,2,4-옥사디아졸-3-일)벤조산

4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoic acid

HCID 7127808

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 95124-68-8
표준 SMILES: Cc1nc(-c2ccc(C(=O)O)cc2)no1
InChIKey: DTKAUYQBZSOHRJ-UHFFFAOYSA-N
분자식: C10H8N2O3
평균 분자량: 204.18 g/mol
단동위원소 질량: 204.05349212

이름 및 식별자

우선 이름: 4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoic acid
IUPAC: 4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
현지명: 4-(5-메틸-1,2,4-옥사디아졸-3-일)벤조산
영어명: 4-(5-METHYL-1,2,4-OXADIAZOL-3-YL)BENZOIC ACID
분자식: C10H8N2O3
분자량: 204.18

이름 및 동의어

4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid95124-68-8DTXSID30427807RefChem:288329DTXCID10378641630-174-9MFCD06797475Benzoic acid, 4-(5-methyl-1,2,4-oxadiazol-3-yl)-4-(5-Methyl-124-oxadiazol-3-yl)benzoic acid4-(5-methyl-[1,2,4]oxadiazol-3-yl)-benzoic acid3-(4-Carboxyphenyl)-5-methyl-1,2,4-oxadiazole4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoicAcid

이름 더 보기

4-(5-메틸-1,2,4-옥사디아졸-3-일)벤조산

SCHEMBL326978orb3022724TPL0306DTKAUYQBZSOHRJ-UHFFFAOYSA-NALBB-032156STR07800SBB093273AKOS009463141

데이터베이스 식별자

CAS: 95124-68-8
PubChem CID: 7127808
DTXSID: DTXSID30427807
EC Number: 630-174-9

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 76.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 239

물리화학적 성질

녹는점: 262 °C · 262 °C
끓는 점: 405.1 · 405.1±47.0 °C(Predicted)
밀도: 1.336 · 1.336±0.06 g/cm3(Predicted)
저장 조건: -20 °C · Sealed in dry,Store in freezer, under -20°C
산도 계수 (pKa): 3.38 · 3.38±0.10(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 6 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.