클로로-2-메틸-2-프로탄올

1-Chloro-2-methylpropan-2-ol

HCID 68409CAS 558-42-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C)(O)CCl
InChIKey: JNOZGFXJZQXOSU-UHFFFAOYSA-N
분자식: C4H9ClO
평균 분자량: 108.57 g/mol
단동위원소 질량: 108.03419259

이름 및 식별자

우선 이름: 1-Chloro-2-methylpropan-2-ol
IUPAC: 1-chloro-2-methylpropan-2-ol
현지명: 클로로-2-메틸-2-프로탄올
영어명: 1-Chloro-2-methyl-2-propanol
분자식: C4H9ClO
분자량: 108.57

이름 및 동의어

1-Chloro-2-methyl-2-propanol1-Chloro-2-methylpropan-2-olEINECS 209-196-4JNOZGFXJZQXOSU-UHFFFAOYSA-DTXSID20204381NSC 465741Chloro2methylpropan2olRefChem:431242DTXCID20126872209-196-4InChI=1/C4H9ClO/c1-4(2,6)3-5/h6H,3H2,1-2H3558-42-9

이름 더 보기

1-클로로-2-메틸-2-프로판올클로로-2-메틸-2-프로탄올1-CHLORO-2-METHYLPROPANOL-2-OLChloroisobutanolLercanidipine Impurity 19Chloro-2-Methylpropan-2-Ol2-(Chloromethyl)isopropanol1-chloro-2-methyl-propan-ol

2-Propanol, 1-chloro-2-methyl-1-chloro-2-methyl-propan-2-olMFCD00021807Chloro-tert-butanolNSC-46574Chloro-tert-butyl alcohol1-Chloro-tert-butyl alcohol2-Chloro-tert-butyl Alcohol

데이터베이스 식별자

CAS: 558-42-9
PubChem CID: 68409
DTXSID: DTXSID20204381
UNII: ZQ2JCG2ZDG
EC Number: 209-196-4
Nikkaji: J3.829F

물성

구조 계산 물성

XLogP: 0.8
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 6
형식 전하: 0
복잡도: 42.8

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Halogenated Alcohols

SpringerMaterials PropertiesOptical coefficient

Physical DescriptionClear dark yellow liquid; [Sigma-Aldrich MSDS]

물리화학적 성질

녹는점: -20 °C · -20°C
끓는 점: 124 · 124-128 °C (lit.)
밀도: 1.058 g/mL · 1.058 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.439(lit.)
인화점: 100 °F · 100 °F
저장 조건: 2 · 2-8°C
물리적 상태: 투명한 액체
산도 계수 (pKa): 14.16 · 14.16±0.29(Predicted)
색상: 무색~연황색
BRN: 1697054 · 1697054
InChI: InChI=1S/C4H9ClO/c1-4(2,6)3-5/h6H,3H2,1-2H3
InChIKey: JNOZGFXJZQXOSU-UHFFFAOYSA-N
SMILES: C(Cl)C(C)(O)C

화학적 성질

CLEAR COLOURLESS TO YELLOW LIQUID

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 153 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 30-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22955

Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS] See 3-Chloro-1-propanol and 2-Chloro-1-propanol.

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

독성 정보

Adverse EffectsNeurotoxin - Acute solvent syndrome

안전 데이터

wgk: 3
ridadr: UN 1987 3/PG 3
HS 번호: 29051990
risk_code: 10
hazard_code: Xi
safety_code: 23-24/25
포장분류: III
위험 등급: 3
Hazard Classifications: Flam. Liq. 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

응용 분야

용도1-Chloro-2-methyl-2-propanol was used in the synthesis and characterization of new polyfunctional thiols.

일반 설명Reaction of 1-chloro-2-methyl-2-propanol on oxygen-containing Ag(110) surfaces has been investigated by synchrotron-based temperature-programmed X-ray photoelectron spectroscopy.