벤조쿠아나민

벤조쿠아나민 · 2,4-다이아미노-6-페닐-S-트라이아진 · 벤조구아나민 · 2,4-디아미노-6-페닐-1,3,5-트리아진 · 2,4-DIAMINO-6-PHENYL-1,3,5-TRIAZINE · 6-PHENYL-1,3,5-TRIAZINE-2,4-DIAMINE · 6-Phenyl-1,3,5-triazine-2,4-diyldiamine · Benzoguanamin

https://huagongshe.com/ko/chemical/7064

식별자 및 물리적 특성

CAS No.	91-76-9
분자식	C9H9N5
평균 분자량	187.2 g/mol
단동위원소 질량	187.08579529 g/mol
SMILES	Nc1nc(N)nc(-c2ccccc2)n1
InChIKey	GZVHEAJQGPRDLQ-UHFFFAOYSA-N
PubChem CID	7064
ChEMBL	CHEMBL337319
EC No.	202-095-6
DTXSID	DTXSID1020142
현지명	벤조쿠아나민

화학 및 물리적 성질

XLogP	1.4
극성 표면적	90.7
수소 결합 공여자 수	2
수소 결합 수용자 수	5
회전 가능 결합 수	1
무거운 원자 수	14
형식 전하	0
복잡도	170
물질 분류	Nitrogen Compounds -> Triazines
향료	Fragrance Ingredient (1,3,5-Triazine-2,4-diamine, 6-phenyl-) -> IFRA transparency List
LogP(분배 계수)	log Kow= 1.361.38
밀도	1.40 @ 25 °C/4 °C1.42 g/cm³
Color/Form	CRYSTALSNEEDLES OR PRISMS FROM ALCOHOL
용해도	SOL IN METHYL CELLOSOLVEINSOL IN BENZENE0.06% IN WATER @ 22 °C0.6% IN WATER @ 100 °C> 10% in ethanol> 10% in ethyl etherFor more Solubility (Complete) data for 2,4-DIAMINO-6-PHENYL-1,3,5-TRIAZINE (7 total), please visit the HSDB record page.Solubility in water, g/100ml at 20 °C: 0.03 (very poor)0.3g/L
Decomposition	>350 °C
녹는점	227-228 °C219-221 °C(lit.)
증기압	0.00000012 [mmHg]0Pa at 100℃
Food Contact Substances	FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical Description	LiquidDry PowderWhite solid[ICSC] Crystalline solid[Alfa Aesar MSDS]WHITE CRYSTALS OR POWDER.
Collision Cross Section	140.2 Å² [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: APCI+Dataset: TOXCASTSource Identifier: DTXSID1020142]
끓는 점	311.95°C (rough estimate)
굴절률	1.6900 (estimate)
인화점	>270°C
저장 조건	Store below +30°C.
pKa(산도 계수)	4.22±0.10(Predicted)
물리적 상태	고체
색상	흰색에서 황백색까지
비중	1.425
pH	6.5 (0.3g/l, H2O, 20℃)
용해도	320mg/L at 25℃
Merck	14,1089
BRN	153223
헨리 상수	2.4×105 mol/(m3Pa) at 25℃, HSDB (2015)
화장품 원료 기능	항산화제향기
InChI	1S/C9H9N5/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14)
InChIKey	GZVHEAJQGPRDLQ-UHFFFAOYSA-N
SMILES	Nc1nc(N)nc(n1)-c2ccccc2
LogP(분배 계수)	1.38 at 25℃
NIST	1,3,5-Triazine-2,4-diamine, 6-phenyl-(91-76-9)
EPA	1,3,5-Triazine-2,4-diamine, 6-phenyl- (91-76-9)

화학적 성질

white crystalline powder

안전 및 규제

GHS 분류	WarningH302: Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P273, P301+P317, P330, and P501 (click each P-code to see the statement)H302+H332 (21.6%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oralacute toxicity, inhalation]P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P304+P340, P305+P351+P338, P317, P330, P337+P317, and P501 (click each P-code to see the statement)
규제 정보	Chemical: 1,3,5-Triazine-2,4-diamine, 6-phenyl-1,3,5-Triazine-2,4-diamine, 6-phenyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3,5-Triazine-2,4-diamine, 6-phenyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 30-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/149342,6-Diamino-4-phenyl-1,3,5-triazine: Does not have an individual approval but may be used under an appropriate group standard
화재 위험	Not combustible. Gives off irritating or toxic fumes (or gases) in a fire.
유해성 요약	No evidence of carcinogenicity in mice or ratsEmergency treatment: Triazine herbicidesTriazine herbicides have a low level of toxicity to mammals. Toxicity is more likely to be due to other ingredients in the formulation, e.g. the solvents. [HSDB] A mild eye irritant[ICSC] Not irritating to skin and slightly irritating to eyes of rabbitsEdema in the forestomach was the major toxicity observed in acute oral lethal-dose studyEffects on liver observed (increased enzymes) in repeated dose gavage study of ratsNOAEL for repeated dose toxicity was 20mg/kg/dayNot mutagenic in vivoNOAELs for reproductive toxicity were 100 mg/kg/day for males (highest dose tested), 4 mg/kg/day for females (lack of nursing activity), and 20 mg/kg/day for offspring (decreased birth index and body weight)No external abnormalities observed in pups[OECD SIDS: 2,4-Diamino-6-phenyl-1,3,5-triazine - 2001] An irritant[Alfa Aesar MSDS]The major hazards encountered in the use and handling of 2,4-diamino-6-phenyl-1,3,5-triazine stem from its toxicologic properties. Toxic by inhalation and ingestion, exposure to this crystalline substance may occur from its use in the manufacture of thermosetting resins, and as a chemical intermediate for pesticides, pharmaceuticals, and dyestuffs. In activities and situations where over exposure may occur, wear a self-contained breathing apparatus and personal protective clothing. If contact should occur, immediately flush affected skin or eyes with running water for at least 15 minutes. Remove contaminated clothing and shoes at the site. While this substance does not ignite easily, it may burn with the production of irritating and poisonous gases. For fires involving this substance, extinguish with dry chemical, CO2, Halon, water spray, fog, or standard foam. This substance may be shipped via air, rail, road, and water, in containers bearing the label "Poison". Small dry spills of this substance may be placed into a clean, dry, covered container for later disposal (liquid solutions are first absorbed in sand or other noncombustible absorbent). Large liquid spills should be diked far ahead to prevent this substance from entering water sources and sewers. Before implementing land disposal of this substance, consult with regulatory agencies for guidance.

용도

In the manufacture of thermosetting resins, pesticides, pharmaceuticals and dyestuffs.

제조 및 합성 방법

제조 방법

Benzoguanamine closely resembles melamine in that reaction with formaldehyde gives methylol derivatives and then resinous condensates. Butylated benzoguanamine-formaldehyde resins have found some use in surface coatings. In a typical preparation, benzoguanamine (1 mole) is heated with formalin (3 mole formaldehyde) at pH 8.3 and 70-80°C until the guanamine has dissolved. n-Butanol (9 mole) and a small amount of hydrochloric acid are added and the azeotrope distilled off until removal of water is complete. Like their melamine counterparts, butylated benzoguanamine-formaldehyde resins are most commonly used in admixture with alkyd resins. The resulting coatings are very similar to those based on melamine but they show improved resistance to alkalis.