기본 정보
- 표준 SMILES
O=C(O)COc1ccccc1- InChIKey
LCPDWSOZIOUXRV-UHFFFAOYSA-N- 분자식
- C8H8O3
- 평균 분자량
- 152.15 g/mol
- 단동위원소 질량
- 152.04734412
개요
Phenoxyacetic acid appears as light tan powder or white solid. (NTP, 1992)
이름 및 식별자
- 우선 이름
- Phenoxyacetic Acid
- IUPAC
- 2-phenoxyacetic acid
- 현지명
- 페녹시초산
- 영어명
- Phenoxyacetic acid
- 분자식
- C8H8O3
- 분자량
- 152.15
이름 및 동의어
PHENOXYACETIC ACID2-phenoxyacetic acid122-59-8Phenoxyethanoic acidGlycolic acid phenyl ethero-Phenylglycolic acidPhenyl ether glycolic acidGlycol acid phenyl etherGlycollic acid phenyl etherFEMA No. 2872DTXSID9025873CHEBI:8075
이름 더 보기
페녹시초산phenoxyaceticPhenyliumPHENYLOXYL ACETIC ACID2-cyclohexyloxyacetate2-(2-((4-aminophenyl)amino)ethoxy)acetic acidPHENYLIUM(R)PHENYLIUM(TM)AKOS BBS-00003724
YRC253429QNSC-9810DTXCID405873POA cpdRefChem:929029204-556-7Acetic acid, phenoxy-Phenoxy acetic acid
데이터베이스 식별자
- CAS
122-59-8- PubChem CID
- 19188
- DTXSID
DTXSID9025873- ChEMBL
CHEMBL173521- ChEBI
CHEBI:8075- UNII
- YRC253429Q
- EC Number
- 204-556-7
- Nikkaji
- J5.358I
물성
구조 계산 물성
- XLogP
- 1.3
- 극성 표면적
- 46.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 127
실험 및 물리화학적 성질
LogP1.34
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
1 to 5 mg/mL at 63 °F (NTP, 1992)
12 mg/mL at 10 °C
Slightly soluble in water; soluble in oils
Soluble at room temperature (in ethanol)
Boiling Point
545 °F at 760 mmHg (Decomposes) (NTP, 1992)
285.00 °C. @ 760.00 mm Hg
285 °C
Melting Point
208 to 212 °F (NTP, 1992)
98 - 99 °C
Physical Description
Phenoxyacetic acid appears as light tan powder or white solid. (NTP, 1992)
Solid
Colourless needle-like crystals; sour sweet odour
물리화학적 성질
- 녹는점
- 98 · 98-100 °C (lit.)
- 끓는 점
- 285 °C · 285 °C
- 밀도
- 1.2143 · 1.2143 (rough estimate)
- 굴절률
- 1.4447 · 1.4447 (estimate)
- FEMA
- 2872 · 2872 | PHENOXYACETIC ACID
- 인화점
- 165 °C · 165 °C
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 10 %, · 에탄올: 가용성 10%, 투명, 무색
- 물리적 상태
- 과립형 분말, 과립 또는 프릴
- 산도 계수 (pKa)
- 3.17 · 3.17(at 25℃)
- 색상
- 하얀색
- 냄새
- 1 % · 프로필렌 글리콜 중 1.00%. 신맛이 나는 달콤한
- 냄새 유형
- 꿀
- 수용성
- 17 · 17&C에서 0.1-0.5g/100mL
- Merck
- 14 · 14,7254
- JECFA Number
- 1026 · 1026
- BRN
- 907949 · 907949
- 안정성
- 안정적인. 피해야 할 물질로는 강염기, 강산화제 등이 있습니다. 타기 쉬운.
- 주요 응용
- 농업청소용품화장품환경향료 및 향음식 및 음료개인 위생 관리
- 화장품 원료 기능
- 향수
- InChI
- 1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
- InChIKey
- LCPDWSOZIOUXRV-UHFFFAOYSA-N
- SMILES
- OC(=O)COc1ccccc1
- LogP
- 1.34 · 1.34
- NIST
- Acetic acid, phenoxy-(122-59-8)
- EPA
- Phenoxyacetic acid (122-59-8)
화학적 성질
Phenoxyacetic acid has a sour, sweet odor and a honey-like taste.
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 2.5% (5 of 198) of reports.
Warning
H302 (93.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 198 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Acetic acid, phenoxy-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Phenoxyacetic acid: Does not have an individual approval but may be used under an appropriate group standard
DOT LabelPoison Flammable Liquid
Fire HazardsFlash point data for this chemical are not available; however it is probably combustible. (NTP, 1992)
Health HazardsACUTE/CHRONIC HAZARDS: This compound is a mild skin irritant. (NTP, 1992)
Reactive GroupAcids, Carboxylic
Reactivity ProfilePHENOXYACETIC ACID reacts exothermically with all bases, both organic (for example, the amines) and inorganic.
Air and Water ReactionsSlightly soluble in water.
Hazard Classes and CategoriesAcute Tox. 4 (93.4%)
안전 및 보호
Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you spill this chemical, you should dampen the solid spill material with water, then transfer the dampened material to a suitable container. Use absorbent paper dampened with water to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Wash all contaminated surfaces with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Isolation and EvacuationExcerpt from ERG Guide 131 [Flammable Liquids - Toxic]:
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- AJ2230000
- ridadr
- UN 3345 6.1/ PGIII
- 독성
- LD50 orally in Rabbit: 1500 mg/kg LD50 dermal Rabbit > 5000 mg/kg
- HS 번호
- 29189090
- risk_code
- 22-36/37/38
- hazard_code
- Xn
- safety_code
- 26-36-37/39
- 포장분류
- III
- 위험 등급
- 6.1
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
Metabolite PathwaysRosiglitazone Metabolism Pathway
용도 및 제조
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationAcetic acid, 2-phenoxy-: ACTIVE
응용 분야
출처Reported found in cocoa beans
용도Phenoxyacetic acid is a flavoring ingredient.Its photodegradation using titanium dioxide as photocatalyst has been studied. Selective separation of penicillin V from phenoxyacetic acid using liquid membranes consisting of 1,2-dichloroethane and Amberlite LA-2 as carrier has been studied.
일반 설명Light tan powder or white solid.
상·하류 제품 정보
상류 원료
하류 제품
추가 설명
정의ChEBI: Phenoxyacetic acid is a monocarboxylic acid that is the O-phenyl derivative of glycolic acid. A metabolite of 2-phenoxyethanol, it is used in the manufacture of pharmaceuticals, pesticides, fungicides and dyes. It has a role as a human xenobiotic metabolite, an Aspergillus metabolite, a plant growth retardant and an allergen. It is a monocarboxylic acid and an aromatic ether. It is functionally related to a glycolic acid. It is a conjugate acid of a phenoxyacetate.
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