3-시클로프로필메톡시-4-디플루오로메톡시-벤조산

3-(Cyclopropylmethoxy)-4-(difluoromethoxy)benzoic Acid

HCID 2394006

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 162401-62-9
표준 SMILES: O=C(O)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: IGFDIFLMMLWKKY-UHFFFAOYSA-N
분자식: C12H12F2O4
평균 분자량: 258.22 g/mol
단동위원소 질량: 258.0703653

이름 및 식별자

우선 이름: 3-(Cyclopropylmethoxy)-4-(difluoromethoxy)benzoic Acid
IUPAC: 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoic acid
현지명: 3-시클로프로필메톡시-4-디플루오로메톡시-벤조산
영어명: 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoic Acid
분자식: C12H12F2O4
분자량: 258.22

이름 및 동의어

162401-62-93-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoic Acid3-CYCLOPROPYLMETHOXY-4-DIFLUOROMETHOXYBENZOIC ACIDDTXSID30368468RefChem:494787DTXCID80319506605-288-73-Cyclopropylmethoxy-4-difluoromethoxy-benzoic acidMFCD04621687Benzoic acid, 3-(cyclopropylmethoxy)-4-(difluoromethoxy)-C12H12F2O4Roflumilast intermediate B

이름 더 보기

3-시클로프로필메톡시-4-디플루오로메톡시-벤조산RofluMRoflumilast Impurity JRoflumilast Impurity 33Roflumilast Acid ImpurityRofluMilast InterMediate IIAcid Impurity of RoflumilastRoflumilast USP Related Compound D

CS-W005379SY0426253-Cyclopropylmethoxy-4-difluoromethoxybenzoic-d4AcidRoflumilast Related Compound D3-(Cyclopropylmethoxy)-4-(difluoromethoxy)benzoic Acid; 3-Cyclopropylmethoxy-4-difluoromethoxybenzoic Acid; Roflumilast Related Compound DBCP07140FT-0660843V6P7ZR83TR

데이터베이스 식별자

CAS: 162401-62-9
PubChem CID: 2394006
DTXSID: DTXSID30368468
UNII: V6P7ZR83TR
EC Number: 605-288-7
Nikkaji: J3.139.855J

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 55.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 6
무거운 원자 수: 18
형식 전하: 0
복잡도: 294

물리화학적 성질

녹는점: 118 · 118-120℃
끓는 점: 356.4 · 356.4±37.0 °C(Predicted)
밀도: 1.355 · 1.355±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 3.87 · 3.87±0.10(Predicted)
색상: 흰색에서 황백색까지
InChI: InChI=1S/C12H12F2O4/c13-12(14)18-9-4-3-8(11(15)16)5-10(9)17-6-7-1-2-7/h3-5,7,12H,1-2,6H2,(H,15,16)
InChIKey: IGFDIFLMMLWKKY-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(OC(F)F)C(OCC2CC2)=C1

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (14.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (14.3%)

안전 데이터

wgk: WGK 3
ridadr: 2811
HS 번호: 2918999090
risk_code: 25
hazard_code: T
safety_code: 45
포장분류: Ⅲ
위험 등급: 6.1
Hazard Classifications: Acute Tox. 3 Oral
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects