Basic information
- CAS
557-11-9- Standard SMILES
C=CCNC(N)=O- InChIKey
VPJDULFXCAQHRC-UHFFFAOYSA-N- Molecular formula
- C4H8N2O
- Average molar mass
- 100.12 g/mol
- Monoisotopic mass
- 100.06366288
Names & identifiers
- Preferred name
- Allylurea
- IUPAC
- prop-2-enylurea
- English name
- Allylurea
- Molecular formula
- C4H8N2O
- Molecular weight
- 100.12
Names & synonyms
Show more names
Database identifiers
- CAS
557-11-9- PubChem CID
- 11181
- DTXSID
DTXSID2024450- UNII
- 0CZM19WLK8
- EC Number
- 209-157-1
- Nikkaji
- J5.213B
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 79
Experimental & physicochemical properties
Physicochemical properties
- Melting point
- 84 · 84-86 °C(lit.)
- Boiling point
- 168 ℃ · 168℃
- Density
- 1.008 · 1.008
- refractive index
- 1.4487 · 1.4487 (estimate)
- Flash point
- 55 ℃ · 55℃
- storage temp.
- 2 · 2-8°C
- pka
- 13.94 · 13.94±0.46(Predicted)
- form
- powder to crystal
- color
- White to Almost white
- Merck
- 14 · 14,298
- BRN
- 1745068 · 1745068
- InChI
- 1S/C4H8N2O/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7)
- InChIKey
- VPJDULFXCAQHRC-UHFFFAOYSA-N
- SMILES
- NC(=O)NCC=C
- CAS DataBase Reference
- 557 · 557-11-9(CAS DataBase Reference)
- FDA UNII
- 0 CZM19WLK8 · 0CZM19WLK8
- EPA Substance Registry System
- Allyl urea (557-11-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H335
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P403+P233-P405-P501
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22-37
- Safety Statements
- 36 · 36/37
- WGK Germany
- 3 · 3
- RTECS
- 7875000 · YR7875000
- TSCA
- TSCA listed
- HS Code
- 29241900 · 29241900
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal];H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Safety & protection
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.;SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment.;INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing.;INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)
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.;STORAGE PRECAUTIONS: You should store this material in a refrigerator. (NTP, 1992)
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)
Regulatory information
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- YR7875000
- hs_code
- 29241900
- risk_code
- 20/21/22-37
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36/37
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302+H312+H332-H335
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P403+P233-P405-P501
Chemistry & industry
Uses & manufacturing
Applications
Usesmanufacture of allylthiourea; corrosion inhibitors.
General DescriptionCream colored powder.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers65 total
Related reactions
Compound notes
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