기본 정보
- 표준 SMILES
C=CCNC(N)=S- InChIKey
HTKFORQRBXIQHD-UHFFFAOYSA-N- 분자식
- C4H8N2S
- 평균 분자량
- 116.19 g/mol
- 단동위원소 질량
- 116.04081926
개요
Allylthiourea is a white crystalline solid with a slight garlic odor. (NTP, 1992)
이름 및 식별자
- 우선 이름
- Allylthiourea
- IUPAC
- prop-2-enylthiourea
- 현지명
- 알릴티오우레아
- 영어명
- N-Allylthiourea
- 분자식
- C4H8N2S
- 분자량
- 116.18
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
109-57-9- PubChem CID
- 1549517
- DTXSID
DTXSID3024449- ChEMBL
CHEMBL1451910- ChEBI
CHEBI:74079- UNII
- 706IDJ14B7
- EC Number
- 203-683-5
- Nikkaji
- J2.432E
물성
구조 계산 물성
- XLogP
- 0.2
- 극성 표면적
- 70.1 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 7
- 형식 전하
- 0
- 복잡도
- 79.8
실험 및 물리화학적 성질
Solubility
10 to 50 mg/mL at 67.1 °F (NTP, 1992)
>17.4 [ug/mL] (The mean of the results at pH 7.4)
물리화학적 성질
- 녹는점
- 70 · 70-72 °C(lit.)
- 끓는 점
- 191.3 · 191.3±33.0 °C(Predicted)
- 밀도
- 1.11 g/mL · 1.11 g/mL at 25 °C(lit.)
- 굴절률
- 1.5936 · 1.5936 (estimate)
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 2 O: · H2O: 용해성30부
- 물리적 상태
- 분말, 결정, 과립 또는 덩어리
- 산도 계수 (pKa)
- 14.57 · 14.57±0.70(Predicted)
- Specific Gravity
- 1.111 · 1.111.219 (20/20℃)
- 색상
- 흰색~밝은 베이지
- 수용성
- 67 g/L · 67g/L(20℃)
- Merck
- 14 · 14,9362
- BRN
- 1071470 · 1071470
- 안정성
- 안정적인. 강한 산화제와 호환되지 않습니다.
- InChI
- 1S/C4H8N2S/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7)
- InChIKey
- HTKFORQRBXIQHD-UHFFFAOYSA-N
- SMILES
- NC(=S)NCC=C
- NIST
- Allylthiourea(109-57-9)
- EPA
- Allylthiourea (109-57-9)
화학적 성질
white crystals or powder. Melting point 76~78.5 ℃, relative density is 1.110, soluble in water and ethanol, slightly soluble in ethanol, insoluble in benzene, with a garlic odor. It is used as an additive for cyanide-free copper plating to increase the brightness and corrosion resistance of plated products.
안전 및 규제
GHS 분류
GHS Classification
Danger
H301 (99.5%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 197 reports by companies from 6 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Thiourea, 2-propenyl-
Allylthiourea: Does not have an individual approval but may be used under an appropriate group standard
Reactivity Profile
ALLYLTHIOUREA may react vigorously with strong oxidizing agents. Can react exothermically with reducing agents (such as alkali metals and hydrides) to release gaseous hydrogen. May react exothermically with both acids and bases. May generate flammable gases in combination with aldehydes, nitrides, and hydrides. Incompatible with peroxides and acid halides.
안전 및 보호
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.
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
- 2
- tsca
- TSCA listed
- rtecs
- YR8050000
- ridadr
- UN 2811 6.1/PG 3
- 독성
- LD50 orally in rats: 200 mg/kg (Dieke)
- HS 번호
- 29309070
- risk_code
- 25
- hazard_code
- T
- safety_code
- 45-24/25
- 포장분류
- III
- 위험 등급
- 6.1
- 기존화학 물질
- KE-29756
- Hazard Classifications
- Acute Tox. 3 Oral
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
용도 및 제조
응용 분야
용도N-Allylthiourea is a nitrification inhibitor used in the study on the transformation of diclofenac, naproxen and bisoprolol under aerobic and anaerobic conditions. It is also used in medicine to minimize scar tissue in order to fight against a type of dermatitis. Further, it inhibits the growth of transplanted tumors in mice. It acts as a chelating agent. In addition, it is used in cosmetics, preservative and in organic synthesis.
일반 설명White crystalline solid with a slight garlic odor.
제조 방법
In the presence of potassium iodide, in ethanol solution, chloropropene is reacted with sodium thiocyanide to form allyl isothiocyanate, which is then ammoniated in ammonium hydroxide solution, concentrated, cooled and crystallized, filtered, washed, and recrystallized in ethanol or water to produce Allylthiourea.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
추가 설명
정의ChEBI: Allylthiourea is a thiourea with a prop-2-enyl group attached to one of the amines. It has a role as a metabolite. It is functionally related to a thiourea.
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