3-Bromophenyl isocyanate

HCID 141001CAS 23138-55-8

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Basic information

Standard SMILES: O=C=Nc1cccc(Br)c1
InChIKey: VQVBCZQTXSHJGF-UHFFFAOYSA-N
Molecular formula: C7H4BrNO
Average molar mass: 198.02 g/mol
Monoisotopic mass: 196.94762585

Names & identifiers

Preferred name: 3-Bromophenyl isocyanate
IUPAC: 1-bromo-3-isocyanatobenzene
English name: 3-Bromophenyl isocyanate
Molecular formula: C7H4BrNO
Molecular weight: 198.02

Names & synonyms

3-Bromophenyl isocyanate23138-55-8DTXSID20177703RefChem:93255DTXCID40100194VQVBCZQTXSHJGF-UHFFFAOYSA-N1-Bromo-3-isocyanatobenzeneBenzene, 1-bromo-3-isocyanato-MFCD000020141-bromo-3-isocyanato-benzeneIsocyanic Acid 3-Bromophenyl Ester3-bromobenzenisocyanate

Show more names

RMA-357M-BROMOPHENYL ISOCYANATE3-BromophenylIsocyanate>3-Bromophenyl isocyanate,97%3-Bromophenyl isocyanate ,98%1-bromo-3-isocyanatobenzene(SALTDATA: FREE)

3-Bromophenylisocyanate3-bromo-phenyl isocyanate1-bromanyl-3-isocyanato-benzenem-bromophenylisocyanate3-Bromoisocyanatobenzene3-bromophenyliso-cyanate3-bromo phenyl isocyanateA816584

Database identifiers

CAS: 23138-55-8
PubChem CID: 141001
DTXSID: DTXSID20177703
EC Number: 626-570-6
Nikkaji: J1.390.468E

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 29.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 154

Physicochemical properties

Boiling point: 220 °C · 220 °C
Density: 1.586 g/mL · 1.586 g/mL at 25 °C(lit.)
refractive index: 1.5835 · 1.5835-1.5865
Flash point: 108 °C · 108 °C
storage temp.: 0 · 0-6°C
form: Liquid
Specific Gravity: 1.586 · 1.586
color: Clear colorless to slightly yellow
Sensitive: Moisture Sensitive
BRN: 2802537 · 2802537
CAS DataBase Reference: 23138 · 23138-55-8(CAS DataBase Reference)
NIST Chemistry Reference: 3 · 3-Bromophenyl isocyanate(23138-55-8)
Symbol(GHS): 6 · GHS06,GHS08,GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335-H330-H334
Precautionary statements: 260 · P260-P280h-P309-P310-P261-P280-P305+P351+P338
Hazard Codes: Xn,Xi
Risk Statements: 42 · 42-36/37/38-20/21/22-36/37
Safety Statements: 36 · 36/37/39-26-23-28-27
RIDADR: 2206 · 2206
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29291000 · 29291000
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 · 4 items

Danger

H302 (88.9%): 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, P317, 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (88.9%)

Safety data

wgk: 3
ridadr: 2206
hs_code: 29291000
risk_code: 42-36/37/38-20/21/22-36/37
Signal word: Warning
Symbol(GHS): GHS06,GHS08,GHS07
hazard_code: Xn,Xi
safety_code: 36/37/39-26-23-28-27
hazard_class: 6.1
packing_group: III
Hazard statements: H302+H312+H332-H315-H319-H335-H330-H334
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)
Precautionary statements: P260-P280h-P309-P310-P261-P280-P305+P351+P338