Basic information
- Standard SMILES
O=C=Nc1ccccc1Br- InChIKey
GOOVAYJIVMBWPP-UHFFFAOYSA-N- Molecular formula
- C7H4BrNO
- Average molar mass
- 198.02 g/mol
- Monoisotopic mass
- 196.94762585
Names & identifiers
- Preferred name
- 2-Bromophenyl isocyanate
- IUPAC
- 1-bromo-2-isocyanatobenzene
- English name
- 2-BROMOPHENYL ISOCYANATE
- Molecular formula
- C7H4BrNO
- Molecular weight
- 198.02
Names & synonyms
2-Bromophenyl isocyanate1592-00-31-Bromo-2-isocyanatobenzeneDTXSID10166606RefChem:467293DTXCID7089097627-309-92-BROMOPHENYLISOCYANATEMFCD00001995Isocyanic Acid 2-Bromophenyl Ester2-bromobenzenisocyanateBenzene, 1-bromo-2-isocyanato-
Show more names
2-BromophenylIsocyanate>1-Bromo-2-isocyanatobenzene2-Bromophenyl isocyanate,97%2-Bromophenyl isocyanate 97%2-BroMophenyl isocyanate, 97% 1GR1-bromo-2-isocyanatobenzene(SALTDATA: FREE)
2bromophenylisocyanate2-bromophenylisocynateo-bromophenyl isocyanate2-bromo phenylisocyanate2-bromo phenyl isocyanateSCHEMBL932201-Bromo-2-isocyanatobenzene #2-Bromophenyl isocyanate, 97%
Database identifiers
- CAS
1592-00-3- PubChem CID
- 137097
- DTXSID
DTXSID10166606- EC Number
- 627-309-9
- Nikkaji
- J236.419K
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 29.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 154
Physicochemical properties
- Boiling point
- 91 · 91-92 °C (2 mmHg)
- Density
- 1.6 · 1.6
- refractive index
- 1.582 · 1.582-1.586
- Flash point
- 107 °C · 107 °C
- storage temp.
- Refrigerator (+4°C)
- form
- clear liquid
- color
- Colorless to Light yellow to Light orange
- Specific Gravity
- 1.601 · 1.601.607
- Sensitive
- Moisture Sensitive
- BRN
- 3588447 · 3588447
- InChI
- 1S/C7H4BrNO/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
- InChIKey
- GOOVAYJIVMBWPP-UHFFFAOYSA-N
- SMILES
- Brc1ccccc1N=C=O
- CAS DataBase Reference
- 1592 · 1592-00-3(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 6 · GHS06,GHS08,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H315-H319-H331-H334-H335-H301+H331-H330
- Precautionary statements
- 260 · P260-P280h-P309-P310-P264-P270-P271-P280-P301+P310+P330-P302+P352+P332+P313+P362+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501-P261-P305+P351+P338-P311
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn,T,Xi
- Risk Statements
- 42 · 42-36/37/38-20/21/22-23-22
- Safety Statements
- 36 · 36/37/39-26-23-45
- RIDADR
- 2206 · 2206
- WGK Germany
- 3 · 3
- Hazard Note
- Toxic/Irritant
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29291090 · 29291090
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 InhalationAcute · Acute Tox. 3 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (89.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (89.1%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- 2206
- hs_code
- 29291090
- risk_code
- 42-36/37/38-20/21/22-23-22
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS08,GHS07
- hazard_code
- Xn,T,Xi
- hazard_note
- Toxic/Irritant
- safety_code
- 36/37/39-26-23-45
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H331-H334-H335-H301+H331-H330
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 3 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
- Precautionary statements
- P260-P280h-P309-P310-P264-P270-P271-P280-P301+P310+P330-P302+P352+P332+P313+P362+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501-P261-P305+P351+P338-P311
Chemistry & industry
Applications
Uses2-Bromophenyl isocyanate has been used in the synthesis of:α-cyclodextrin-based size-complementary [3] rotaxane with an alkylene axledihydroindole urea derivatives3-carboxamide substituted diphenylurea
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