4-이소프록폭시벤조산

4-Isopropoxybenzoic acid

HCID 72972CAS 13205-46-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C)Oc1ccc(C(=O)O)cc1
InChIKey: ZVERWTXKKWSSHH-UHFFFAOYSA-N
분자식: C10H12O3
평균 분자량: 180.2 g/mol
단동위원소 질량: 180.07864424

이름 및 식별자

우선 이름: 4-Isopropoxybenzoic acid
IUPAC: 4-propan-2-yloxybenzoic acid
현지명: 4-이소프록폭시벤조산
영어명: 4-Isopropoxybenzoic acid
분자식: C10H12O3
분자량: 180.2

이름 및 동의어

4-Isopropoxybenzoic acidBenzoic acid, 4-(1-methylethoxy)-EINECS 236-169-4AI3-12104DTXSID20157323NSC 16646RefChem:524317DTXCID3079814236-169-413205-46-44-(propan-2-yloxy)benzoic acid4-propan-2-yloxybenzoic acid

이름 더 보기

4-이소프록폭시벤조산4-아이소프로폭시벤조산NSC 83240AKOS BB-8630AKOS BBB/275AKOS B000069Fustic extractASISCHEM T31128AKOS BBS-00002792RARECHEM AL BE 0294Baquiloprim Impurity 2

MFCD000443184-Isopropoxy-benzoic acidEnamine_0042384-isopropoxylbenzoic acid4-iso-propoxybenzoic acidSCHEMBL503642MLS0007378084-Isopropoxybenzoic acid, 99%

데이터베이스 식별자

CAS: 13205-46-4
PubChem CID: 72972
DTXSID: DTXSID20157323
ChEMBL: CHEMBL1490033
EC Number: 236-169-4
Nikkaji: J213.746A

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 169

물리화학적 성질

녹는점: 164 · 164-167 °C (lit.)
끓는 점: 297 ℃ · 297℃
밀도: 1.13 · 1.130
굴절률: 1.516 · 1.5160 (estimate)
인화점: 116 ℃ · 116℃
저장 조건: 30 °C · Store below +30°C.
산도 계수 (pKa): 1 · pK1:4.68 (20°C)
물리적 상태: powder to crystal
색상: 흰색에서 거의 흰색
수용성: 물에 불용성.
InChI: 1S/C10H12O3/c1-7(2)13-9-5-3-8(4-6-9)10(11)12/h3-7H,1-2H3,(H,11,12)
InChIKey: ZVERWTXKKWSSHH-UHFFFAOYSA-N
SMILES: CC(C)Oc1ccc(cc1)C(O)=O

화학적 성질

white to off-white powder

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 (85.7%): 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 7 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.

유해성 정보

Regulatory InformationBenzoic acid, 4-(1-methylethoxy)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (85.7%)

규제 정보

Regulatory InformationBenzoic acid, 4-(1-methylethoxy)-: Does not have an individual approval but may be used under an appropriate group standard

안전 데이터

wgk: 3
HS 번호: 29189900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25
위험 등급: IRRITANT
스토리지 클래스: 13 - Non Combustible Solids

화학 및 산업

응용 분야

용도4-Isopropoxybenzoic acid is used to prepare 5-(4-isopropoxyphenyl)-N-phenyl-1,3,4-thiadiazol-2-amine by reacting with N-phenylhydrazinecarbothioamide in the presence of phosphorusoxychloride.

상·하류 제품 정보

상류 원료

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

杭州品高化工有限公司0571-87658025 · [email protected]

연결된 노트

불러오는 중…