Basic information
- Standard SMILES
O=C(Cl)N(c1ccccc1)c1ccccc1- InChIKey
XNBKKRFABABBPM-UHFFFAOYSA-N- Molecular formula
- C13H10ClNO
- Average molar mass
- 231.68 g/mol
- Monoisotopic mass
- 231.04509162
Overview
structure in first source
Names & identifiers
- Preferred name
- N,N-Diphenylcarbamic chloride
- IUPAC
- N,N-diphenylcarbamoyl chloride
- English name
- Diphenylcarbamyl chloride
- Molecular formula
- C13H10ClNO
- Molecular weight
- 231.68
Names & synonyms
Diphenylcarbamyl chlorideDiphenylcarbamoyl chloride83-01-2Diphenylcarbamic chlorideDiphenylchloroformamideN,N-Diphenylcarbamic chlorideNSC-6788LJ209318B2DTXSID2058885RefChem:926506DTXCID7048324201-450-2
Show more names
βk-MMDMATIMTEC-BB SBB0007095-Methoxy-MethyloneDiphenylcarbamyl chlDIPHENYLUREA CHLORIDE
N,N-Diphenylcarbamoyl chlorideCarbamic chloride, diphenyl-N,N-Diphenylcarbamyl chlorideCarbamoyl chloride, diphenyl-MFCD00000633Carbamic chloride, N,N-diphenyl-chloro-N,N-diphenylamideNSC 6788
Database identifiers
- CAS
83-01-2- PubChem CID
- 65741
- DTXSID
DTXSID2058885- UNII
- LJ209318B2
- EC Number
- 201-450-2
- Nikkaji
- J29.581G
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 20.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 214
Experimental & physicochemical properties
Chemical ClassesToxic Gases & Vapors -> Acid Halides
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Physical DescriptionWhite solid; [Merck Index] Beige powder; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 83 · 83-85 °C
- Boiling point
- 207 °C · 207°C (rough estimate)
- Density
- 1.1781 · 1.1781 (rough estimate)
- refractive index
- 1.633 · 1.6330 (estimate)
- storage temp.
- 2 · 2-8°C
- solubility
- organic solvents: soluble
- form
- Crystalline Powder
- pka
- -4.13 · -4.13±0.50(Predicted)
- color
- Beige to gray-green
- Water Solubility
- reacts
- Sensitive
- Moisture Sensitive
- BRN
- 515312 · 515312
- InChI
- 1S/C13H10ClNO/c14-13(16)15(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
- InChIKey
- XNBKKRFABABBPM-UHFFFAOYSA-N
- SMILES
- ClC(=O)N(c1ccccc1)c2ccccc2
- CAS DataBase Reference
- 83 · 83-01-2(CAS DataBase Reference)
- FDA UNII
- 209318 B2 · LJ209318B2
- NIST Chemistry Reference
- Diphenylcarbamoyl chloride(83-01-2)
- EPA Substance Registry System
- Carbamic chloride, diphenyl- (83-01-2)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 314 · H314-H317
- Precautionary statements
- 260 · P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
- PPE
- 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- Hazard Codes
- C
- Risk Statements
- 34 · 34-43-29
- Safety Statements
- 26 · 26-36/37/39-45-28A
- RIDADR
- 3261 · UN 3261 8/PG 2
- WGK Germany
- 3 · 3
- RTECS
- 5065000 · EY5065000
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- II
- HS Code
- 29242995 · 29242995
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 1 BSkin · Skin Corr. 1BSkin Sens. 1
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P261, P264, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Status: Active Update: 04-10-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20837
Diphenylcarbamyl chloride: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Causes kidney and bladder changes in oral lethal-dose studies of rats; [RTECS] Corrosive; May cause skin sensitization; [Merck Index] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract; May cause skin sensitization; [Sigma-Aldrich MSDS] See Dimethyl carbamoyl chloride. Search for (83-01-2[EC/RN Number]) AND (allergic OR dermatitis OR sensitizer OR sensitization): no results; [PubMed]
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Toxicology
Adverse EffectsDermatotoxin - Skin burns.
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- EY5065000
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29242995
- risk_code
- 34-43-29
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- C
- safety_code
- 26-36/37/39-45-28A
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- II
- Hazard statements
- H314-H317
- REACH Registrations
- Active
- Hazard Classifications
- Skin Corr. 1BSkin Sens. 1
- Precautionary statements
- P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
Chemistry & industry
Uses & manufacturing
UsesUsed as a reagent in synthetic organic chemistry; [Merck Index]
General Manufacturing InformationCarbamic chloride, N,N-diphenyl-: ACTIVE
Applications
UsesN,N-Diphenylcarbamyl Chloride (Temozolomide USP Related Compound C) is used in the production of a high performance polyamide used as an electrical switch for memory devices. Also used in the synthesis of modified oligoribonucleotides base pairs.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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