beta-Chloropivalic acid

HCID 83542

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기본 정보

CAS: 13511-38-1
표준 SMILES: CC(C)(CCl)C(=O)O
InChIKey: YBJGQSNSAWZZHL-UHFFFAOYSA-N
분자식: C5H9ClO2
평균 분자량: 136.58 g/mol
단동위원소 질량: 136.0291072

이름 및 식별자

우선 이름: beta-Chloropivalic acid
IUPAC: 3-chloro-2,2-dimethylpropanoic acid
영어명: 3-Chloro-2,2-dimethylpropionic acid
분자식: C5H9ClO2
분자량: 136.58

이름 및 동의어

13511-38-13-Chloro-2,2-dimethylpropanoic acid3-Chloro-2,2-dimethylpropionic acidChloropivalic acidbeta-Chloropivalic acidPropanoic acid, 3-chloro-2,2-dimethyl-Chlorotrimethylacetic acid.beta.-Chloropivalic acidPropionic acid, 3-chloro-2,2-dimethyl-NSC 89696H601192X41beta-Chloro-alpha,alpha-dimethylpropionic acid

이름 더 보기

B-CHLOROPIVALIC ACID3-CHLOROPIVALIC ACID3-CHLOROPIVALIC ACID 99%3-Chloropivalic acid,99%3-Chloropivalic Acid >Chlorotrimethylacetic acidB-CHLOROTRIMETHYLACETIC ACID

EINECS 236-848-5NSC-896963-Chloro-2,2-dimethylpropaneoic acidDTXSID0065517CHLORO-2,2-DIMETHYLPROPANOIC ACID, 3-RefChem:567274DTXCID0034302Propionic acid, 3-chloro-2,2-dimethyl-(8CI)

데이터베이스 식별자

CAS: 13511-38-1
PubChem CID: 83542
DTXSID: DTXSID0065517
UNII: H601192X41
EC Number: 236-848-5
Nikkaji: J236.438G

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 8
형식 전하: 0
복잡도: 98

물리화학적 성질

녹는점: 41 · 41-43 °C(lit.)
끓는 점: 215 °C · 215 °C(lit.)
밀도: 1.1418 · 1.1418 (rough estimate)
굴절률: 1.4445 · 1.4445 (estimate)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 4.12 · 4.12±0.10(Predicted)
물리적 상태: crystals
BRN: 1747015 · 1747015
InChI: InChI=1S/C5H9ClO2/c1-5(2,3-6)4(7)8/h3H2,1-2H3,(H,7,8)
InChIKey: YBJGQSNSAWZZHL-UHFFFAOYSA-N
SMILES: C(O)(=O)C(C)(C)CCl
EPA: 3 · 3-Chloropivalic acid (13511-38-1)

화학적 성질

WHITE TO LIGHT YELLOW-BEIGE CRYSTALLINE POWDER

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (95.2%): 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 5 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.