클로로피나콜린

1-Chloropinacolone

HCID 83572CAS 13547-70-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C)(C)C(=O)CCl
InChIKey: ULSAJQMHTGKPIY-UHFFFAOYSA-N
분자식: C6H11ClO
평균 분자량: 134.6 g/mol
단동위원소 질량: 134.04984265

이름 및 식별자

우선 이름: 1-Chloropinacolone
IUPAC: 1-chloro-3,3-dimethylbutan-2-one
현지명: 클로로피나콜린
영어명: 1-Chloropinacolone
분자식: C6H11ClO
분자량: 134.6

이름 및 동의어

1-Chloropinacolone13547-70-11-Chloro-3,3-dimethyl-2-butanone1-Monochloropinacolinetert-Butyl chloromethyl ketonealpha-ChloropinacolinChloromethyl tert-butyl ketoneDTXSID8027749Z6QD905NNWDTXCID907749monochloropinacolinRefChem:76424

이름 더 보기

1-클로로피나콜론클로로피나콜린CHLOROPINACOLONEalpha-ChloropinacolonechlorpinakolinChloropinacolineMonochlorofenonea-ChloropinacolinMonochlorophenone

236-920-61-Chloro-3,3-dimethylbutan-2-one2-Butanone, 1-chloro-3,3-dimethyl-1-Chloropinacolinalpha-Chloropinacoline1-Chloro-3,3-dimethyl-butan-2-one.alpha.-ChloropinacoloneMFCD00035688

데이터베이스 식별자

CAS: 13547-70-1
PubChem CID: 83572
DTXSID: DTXSID8027749
ChEMBL: CHEMBL3185760
UNII: Z6QD905NNW
EC Number: 236-920-6
Nikkaji: J241.183K

물성

구조 계산 물성

XLogP: 2
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 2
무거운 원자 수: 8
형식 전하: 0
복잡도: 91.2

물리화학적 성질

녹는점: 13 °C · −13 °C(lit.)
끓는 점: 170 · 170-173 °C(lit.)
밀도: 1.025 g/mL · 1.025 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.442(lit.)
인화점: 153 °F · 153 °F
저장 조건: 2 · Inert atmosphere,2-8°C
물리적 상태: 투명한 액체
색상: Colorless to Yellow to Green
수용성: 물과 섞이지 않습니다.
InChI: InChI=1S/C6H11ClO/c1-6(2,3)5(8)4-7/h4H2,1-3H3
InChIKey: ULSAJQMHTGKPIY-UHFFFAOYSA-N
SMILES: C(Cl)C(=O)C(C)(C)C
NIST: 2 · 2-Butanone, 1-chloro-3,3-dimethyl-(13547-70-1)
EPA: 2 · 2-Butanone, 1-chloro-3,3-dimethyl- (13547-70-1)

화학적 성질

CLEAR SLIGHTLY YELLOW LIQUID

안전 및 규제

GHS 분류

GHS Classification · 6건

Danger

H302 (91.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H227: Combustible liquid [Warning Flammable liquids]

유해성 정보

Hazard Classes and Categories · 2건

Acute Tox. 4 (91.1%)

Flammable liquids - Category 4

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: EL7078000
ridadr: UN 2810
HS 번호: 29147000
risk_code: 22-23-36/37/38-26-24
hazard_code: T,T+,Xi
safety_code: 26-36-45-38-36/37/39-28A-36/37-28
포장분류: III
위험 등급: 6.1
기존화학 물질: 2003-3-2551
Hazard Classifications: Acute Tox. 2 InhalationAcute Tox. 3 DermalAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

화학 및 산업

용도 및 제조

General Manufacturing Information2-Butanone, 1-chloro-3,3-dimethyl-: ACTIVE

응용 분야 · 1건

용도1-Chloropinacolone is used as an intermediate for triazole compounds ( a five-membered ring structure compound contains three nitrogens and two carbons in the ring) which have biological activities such as antiviral, antibacterial, antifungal and antituberculous.