Propylphosphonic acid

HCID 204484CAS 4672-38-2

기본 정보

표준 SMILES: CCCP(=O)(O)O
InChIKey: NSETWVJZUWGCKE-UHFFFAOYSA-N
분자식: C3H9O3P
평균 분자량: 124.08 g/mol
단동위원소 질량: 124.02893078

이름 및 식별자

우선 이름: Propylphosphonic acid
IUPAC: propylphosphonic acid
영어명: Propane-1-phosphonic acid
분자식: C3H9O3P
분자량: 124.08

이름 및 동의어

Propylphosphonic acid4672-38-2Phosphonic acid, P-propyl-RefChem:176556225-121-8NSETWVJZUWGCKE-UHFFFAOYSA-NPropane-1-phosphonic acidn-propylphosphonic acidMFCD00012294CHEMBL1252961-PropylphosphonicacidPropyl-phosphonic acid

이름 더 보기

propanephosphonicacidnia10656Propylphosphonsurepropyl-phosphonicaciFosfomycin Impurity 4Fosfomycin Impurity 12Fosfomycin Impurity 22

1-Propylphosphonic acid cyclic anhydride1-propyl phosphonic acid cyclic anhydridePropylphosphonic acid, 95%SCHEMBL55254SCHEMBL94616SCHEMBL480342SCHEMBL1303156SCHEMBL8388777

데이터베이스 식별자

CAS: 4672-38-2
PubChem CID: 204484
DTXSID: DTXSID20871092
ChEMBL: CHEMBL125296
EC Number: 225-121-8
Nikkaji: J8.757B

물성

구조 계산 물성

XLogP: -0.7
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 7
형식 전하: 0
복잡도: 84.2

물리화학적 성질

녹는점: 67 · 67-71 °C(lit.)
끓는 점: 265.3 · 265.3±23.0 °C(Predicted)
밀도: 1.137 · 1.137 (estimate)
증기압: 0 · 0-0.001Pa at 28-53℃
저장 조건: -20 °C · Store at -20°C
용해도: 5 mg/ml; · DMF: 5 mg/ml; DMSO: 2 mg/ml; Ethanol: 30 mg/ml; Ethanol:PBS (pH 7.2) (1:3): 0.25 mg/ml
물리적 상태: 고체
산도 계수 (pKa): 1 · pK1:2.49;pK2:8.18 (25°C)
안정성: 흡습성
InChI: InChI=1S/C3H9O3P/c1-2-3-7(4,5)6/h2-3H2,1H3,(H2,4,5,6)
InChIKey: NSETWVJZUWGCKE-UHFFFAOYSA-N
SMILES: P(CCC)(=O)(O)O

화학적 성질

White to off-white powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory InformationStatus: Active Update: 03-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/5951

Hazard Classes and CategoriesSkin Corr. 1B (100%)

안전 데이터

wgk: 1
rtecs: TA0420000
ridadr: UN 3260 8/PG 3
risk_code: 34
hazard_code: C
safety_code: 26-36/37/39-45
포장분류: III
위험 등급: 8
기존화학 물질: KE-29858
Hazard Classifications: Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야

용도Propylphosphonic acid was used in generation of free radicals, to investigate the inactivation of Aeromonas hydrophila by free radicals, generated spontaneously in oxidizing Fe2+-containing groundwaters.1

일반 설명Propylphosphonic acid is an alkylphosphonic acid. It is an important marker of extremely toxic nerve agents.