O-벤질-P-클로로페놀

O-벤질-P-클로로페놀 · 클로로펜 · 2-BENZYL-4-CHLOROPHENOL · CHLOROPHENE · Santophen · Clorophene · O-BENZYL-P-CHLOROPHENOL · 4-CHLORO-2-BENZYL PHENOL

https://huagongshe.com/ko/chemical/8425

식별자 및 물리적 특성

CAS No.	120-32-1
분자식	C13H11ClO
평균 분자량	218.68 g/mol
단동위원소 질량	218.0498427 g/mol
SMILES	Oc1ccc(Cl)cc1Cc1ccccc1
InChIKey	NCKMMSIFQUPKCK-UHFFFAOYSA-N
PubChem CID	8425
ChEMBL	CHEMBL1328919
ChEBI	CHEBI:228003
EC No.	204-385-8
DTXSID	DTXSID5020154
현지명	O-벤질-P-클로로페놀

화학 및 물리적 성질

XLogP	4
극성 표면적	20.2
수소 결합 공여자 수	1
수소 결합 수용자 수	1
회전 가능 결합 수	2
무거운 원자 수	15
형식 전하	0
복잡도	189
LogP(분배 계수)	log Kow = 3.6
냄새	White to light tan or pink flakes
밀도	1.22 (NTP, 1992) - Denser than waterwill sink1.185 at 58 °C1.188 g/mL at 25 °C(lit.)
Color/Form	White to light tan or pink flakes
용해도	less than 1 mg/mL at 61 °F (NTP, 1992)Highly sol in alcohol and other org solventsIn water, 149 mg/L at 25 °C0.12g/L
Corrosivity	Noncorrosive to most metals
인화점	370 °F (NTP, 1992)>230 °F
끓는 점	320 to 324 °F at 3.5 mmHg (NTP, 1992)160-162 °C at 3.5 mm Hg160-162 °C(lit.)
Decomposition	When heated to decomposition it emits toxic fumes of /hydrogen chloride/.
녹는점	119.3 °F (NTP, 1992)48.5 °C46-49 °C(lit.)
증기압	0.1 mmHg at 68 °F (NTP, 1992)0.0000506 [mmHg]1.87X10-7 kPa = 1.4X10-6 mm Hg /extrapolated/
Physical Description	Ortho-benzyl-para-chlorophenol appears as white to light tan or pink flakes or white crystals. Insoluble in water. Slight phenolic odor. (NTP, 1992)White to light tan or pink solid[Hawley]
굴절률	1.5260 (estimate)
저장 조건	Sealed in dry,2-8°C
pKa(산도 계수)	9.81±0.43(Predicted)
물리적 상태	powder to crystal
색상	흰색에서 노란색, 주황색으로
pH	5.3 (H2O, 22.5℃)(saturated aqueous solution)
용해도	16°C에서 <0.1g/100mL
Merck	14,2407
BRN	1959194
헨리 상수	3.7×103 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
화장품 원료 기능	항균항균 방부제
InChI	1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2
InChIKey	NCKMMSIFQUPKCK-UHFFFAOYSA-N
SMILES	Oc1ccc(Cl)cc1Cc2ccccc2
LogP(분배 계수)	4.276 at 25℃
NIST	Phenol, 4-chloro-2-benzyl-(120-32-1)
EPA	o-Benzyl-p-chlorophenol (120-32-1)

화학적 성질

Solid

안전 및 규제

GHS 분류	DangerH315: Causes skin irritation [Warning Skin corrosion/irritation]H317: May cause an allergic skin reaction [Warning Sensitization, Skin]H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]H332: Harmful if inhaled [Warning Acute toxicity, inhalation]H351: Suspected of causing cancer [Warning Carcinogenicity]H361f: Suspected of damaging fertility [Warning Reproductive toxicity]H373: May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]P203, P260, P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P354+P338, P317, P318, P319, P321, P332+P317, P333+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)This chemical does not meet GHS hazard criteria for 3.3% (5 of 150) of reports.
규제 정보	Chemical: Phenol, 4-chloro-2-(phenylmethyl)-Reg. (EC) No 2076/2002Status: Active Update: 16-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/250192-Benzyl-4-chlorophenol: Does not have an individual approval but may be used under an appropriate group standard
기타 안전 정보	IMAP assessments - Chlorophene preservatives: Environment tier II assessmentIMAP assessments - Phenol, 4-chloro-2-(phenylmethyl)-: Human health tier II assessment
운송 라벨(DOT)	Class 9
화재 위험	This chemical is combustible. (NTP, 1992)
화재 가능성	Combustible
건강 유해성	SYMPTOMS: Symptoms of exposure to this compound in humans include drowsiness, loss of consciousness, irregular pulse and cyanosis. It may also cause irritation of the skin and mucous membranes. It is corrosive to the eyes, and extremely corrosive to the mouth and throat. Swallowing dusts or solids causes severe and rapid burning of the mouth, throat and digestive tract accompanied by severe pain, vomiting and collapse. It has also caused severe porphyrea cutanea tarda.

용도

In household, hospital and veterinary disinfectant preparations.

일반 설명

White to light tan or pink flakes or white crystals. Insoluble in water. Slight phenolic odor.

제조 및 합성 방법

생산 방법

Clorofene can be prepared by reaction of 2-benzylphenol with SO2Cl2 at 100 C. It is used as an active agent in disinfectants.