5-tert-Butylisophthalic acid

HCID 75379

노트 반응

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기본 정보

CAS: 2359-09-3
표준 SMILES: CC(C)(C)c1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: BJLUCDZIWWSFIB-UHFFFAOYSA-N
분자식: C12H14O4
평균 분자량: 222.24 g/mol
단동위원소 질량: 222.08920892

이름 및 식별자

우선 이름: 5-tert-Butylisophthalic acid
IUPAC: 5-tert-butylbenzene-1,3-dicarboxylic acid
영어명: 5-tert-Butylisophthalic acid
분자식: C12H14O4
분자량: 222.24

이름 및 동의어

5-tert-Butylisophthalic acid2359-09-31,3-Benzenedicarboxylic acid, 5-(1,1-dimethylethyl)-Isophthalic acid, 5-tert-butyl-EINECS 219-100-2DTXSID0062345RefChem:537887DTXCID2036902219-100-25-(tert-Butyl)isophthalic acid5-tert-butylbenzene-1,3-dicarboxylic acidMFCD00067047

이름 더 보기

5-T-BUTYLISOPHTHALIC ACID5-tert-Butyl-m-phthalic acid5-tert-Butylisophthalic acid 98%5-T-BUTYL-1,3-BENZENE-DICARBOXYLIC ACID5-tert-butylbenzene-1,3-dicarboxylicaci5-tert-butyl-1,3-benzenedicarboxylicacid

5-tert-butyl-isophthalic acidSCHEMBL1668785-(tert-Butyl)isophthalicacid5-tert-Butylisophthalic acid, 98%AC-12325Z1044928765-tert Butyl isophthalic acid5-tert-Butyl-1,3-benzenedicarboxylic acid

데이터베이스 식별자

CAS: 2359-09-3
PubChem CID: 75379
DTXSID: DTXSID0062345
EC Number: 219-100-2
Nikkaji: J208.167I

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 74.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 16
형식 전하: 0
복잡도: 268

물리화학적 성질

녹는점: 300 °C · >300 °C(lit.)
끓는 점: 400 · 400.0±42.0 °C(Predicted)
밀도: 1.226 · 1.226±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 3.63 · 3.63±0.10(Predicted)
색상: 흰색에서 거의 흰색
InChI: InChI=1S/C12H14O4/c1-12(2,3)9-5-7(10(13)14)4-8(6-9)11(15)16/h4-6H,1-3H3,(H,13,14)(H,15,16)
InChIKey: BJLUCDZIWWSFIB-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=CC(C(C)(C)C)=CC(C(O)=O)=C1
EPA: 5 · 5-tert-Butylisophthalic acid (2359-09-3)

화학적 성질

WHITE TO VERY SLIGHTLY YELLOW FINE CRYST. 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 (97.6%): 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 42 reports by companies from 4 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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.6%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29173990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing Information1,3-Benzenedicarboxylic acid, 5-(1,1-dimethylethyl)-: ACTIVE

공급사78 곳

南京波普生物医药研发有限公司025-87138562 18951783565 · [email protected]

国药集团化学试剂有限公司86-21-63210123 · [email protected]

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

郑州阿尔法化工有限公司+86-18530059196 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

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